12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C160H138F7N35O2 — CID 161296183

IUPAC12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.CN1CCCC(O)(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(C4(F)CCNCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(F)(F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCC(C(F)(F)F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCC(F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(C4(O)CCCNC4)c3)cc12
InChIInChI=1S/C24H20F3N5.C24H23N5.C23H20FN5.C23H21N5O.C22H17F2N5.C22H18FN5.C22H19N5O/c25-24(26,27)18-2-1-7-32(14-18)13-15-3-5-16(6-4-15)17-8-21-20-9-19(10-28)29-12-22(20)31-23(21)30-11-17;1-24(2)7-8-29(15-24)14-16-3-5-17(6-4-16)18-9-21-20-10-19(11-25)26-13-22(20)28-23(21)27-12-18;24-18-2-1-7-29(14-18)13-15-3-5-16(6-4-15)17-8-21-20-9-19(10-25)26-12-22(20)28-23(21)27-11-17;1-28-8-2-7-23(29,14-28)17-5-3-15(4-6-17)16-9-20-19-10-18(11-24)25-13-21(19)27-22(20)26-12-16;23-22(24)5-6-29(13-22)12-14-1-3-15(4-2-14)16-7-19-18-8-17(9-25)26-11-20(18)28-21(19)27-10-16;23-22(5-7-25-8-6-22)16-3-1-14(2-4-16)15-9-19-18-10-17(11-24)26-13-20(18)28-21(19)27-12-15;23-10-17-9-18-19-8-15(11-26-21(19)27-20(18)12-25-17)14-3-1-4-16(7-14)22(28)5-2-6-24-13-22/h3-6,8-9,11-12,18H,1-2,7,13-14H2,(H,30,31);3-6,9-10,12-13H,7-8,14-15H2,1-2H3,(H,27,28);3-6,8-9,11-12,18H,1-2,7,13-14H2,(H,27,28);3-6,9-10,12-13,29H,2,7-8,14H2,1H3,(H,26,27);1-4,7-8,10-11H,5-6,12-13H2,(H,27,28);1-4,9-10,12-13,25H,5-8H2,(H,27,28);1,3-4,7-9,11-12,24,28H,2,5-6,13H2,(H,26,27)
InChIKeyVGZPHJVMLWTJOX-UHFFFAOYSA-N
MW2716.09 g/mol
LogP30.36
Rot. Bonds18

About 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 161296183) has the molecular formula C160H138F7N35O2 and a molecular weight of 2716.09 g/mol. Its IUPAC name is 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID161296183
Molecular FormulaC160H138F7N35O2
Molecular Weight2716.09 g/mol
Exact Mass2714.17
IUPAC Name12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESCC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.CN1CCCC(O)(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(C4(F)CCNCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(F)(F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCC(C(F)(F)F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCC(F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(C4(O)CCCNC4)c3)cc12
InChIInChI=1S/C24H20F3N5.C24H23N5.C23H20FN5.C23H21N5O.C22H17F2N5.C22H18FN5.C22H19N5O/c25-24(26,27)18-2-1-7-32(14-18)13-15-3-5-16(6-4-15)17-8-21-20-9-19(10-28)29-12-22(20)31-23(21)30-11-17;1-24(2)7-8-29(15-24)14-16-3-5-17(6-4-16)18-9-21-20-10-19(11-25)26-13-22(20)28-23(21)27-12-18;24-18-2-1-7-29(14-18)13-15-3-5-16(6-4-15)17-8-21-20-9-19(10-25)26-12-22(20)28-23(21)27-11-17;1-28-8-2-7-23(29,14-28)17-5-3-15(4-6-17)16-9-20-19-10-18(11-24)25-13-21(19)27-22(20)26-12-16;23-22(24)5-6-29(13-22)12-14-1-3-15(4-2-14)16-7-19-18-8-17(9-25)26-11-20(18)28-21(19)27-10-16;23-22(5-7-25-8-6-22)16-3-1-14(2-4-16)15-9-19-18-10-17(11-24)26-13-20(18)28-21(19)27-12-15;23-10-17-9-18-19-8-15(11-26-21(19)27-20(18)12-25-17)14-3-1-4-16(7-14)22(28)5-2-6-24-13-22/h3-6,8-9,11-12,18H,1-2,7,13-14H2,(H,30,31);3-6,9-10,12-13H,7-8,14-15H2,1-2H3,(H,27,28);3-6,8-9,11-12,18H,1-2,7,13-14H2,(H,27,28);3-6,9-10,12-13,29H,2,7-8,14H2,1H3,(H,26,27);1-4,7-8,10-11H,5-6,12-13H2,(H,27,28);1-4,9-10,12-13,25H,5-8H2,(H,27,28);1,3-4,7-9,11-12,24,28H,2,5-6,13H2,(H,26,27)
InChIKeyVGZPHJVMLWTJOX-UHFFFAOYSA-N
XLogP30.36
TPSA538.24 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002716.09
LogP ≤ 530.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Analyze 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 161296183) is 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is CC1(C)CCN(Cc2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.CN1CCCC(O)(c2ccc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2)C1.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(C4(F)CCNCC4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(F)(F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCC(C(F)(F)F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCC(F)C4)cc3)cc12.N#Cc1cc2c(cn1)[nH]c1ncc(-c3cccc(C4(O)CCCNC4)c3)cc12.
What is the InChIKey of 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is VGZPHJVMLWTJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5.C24H23N5.C23H20FN5.C23H21N5O.C22H17F2N5.C22H18FN5.C22H19N5O/c25-24(26,27)18-2-1-7-32(14-18)13-15-3-5-16(6-4-15)17-8-21-20-9-19(10-28)29-12-22(20)31-23(21)30-11-17;1-24(2)7-8-29(15-24)14-16-3-5-17(6-4-16)18-9-21-20-10-19(11-25)26-13-22(20)28-23(21)27-12-18;24-18-2-1-7-29(14-18)13-15-3-5-16(6-4-15)17-8-21-20-9-19(10-25)26-12-22(20)28-23(21)27-11-17;1-28-8-2-7-23(29,14-28)17-5-3-15(4-6-17)16-9-20-19-10-18(11-24)25-13-21(19)27-22(20)26-12-16;23-22(24)5-6-29(13-22)12-14-1-3-15(4-2-14)16-7-19-18-8-17(9-25)26-11-20(18)28-21(19)27-10-16;23-22(5-7-25-8-6-22)16-3-1-14(2-4-16)15-9-19-18-10-17(11-24)26-13-20(18)28-21(19)27-12-15;23-10-17-9-18-19-8-15(11-26-21(19)27-20(18)12-25-17)14-3-1-4-16(7-14)22(28)5-2-6-24-13-22/h3-6,8-9,11-12,18H,1-2,7,13-14H2,(H,30,31);3-6,9-10,12-13H,7-8,14-15H2,1-2H3,(H,27,28);3-6,8-9,11-12,18H,1-2,7,13-14H2,(H,27,28);3-6,9-10,12-13,29H,2,7-8,14H2,1H3,(H,26,27);1-4,7-8,10-11H,5-6,12-13H2,(H,27,28);1-4,9-10,12-13,25H,5-8H2,(H,27,28);1,3-4,7-9,11-12,24,28H,2,5-6,13H2,(H,26,27).
What are the key properties of 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 2716.09 g/mol, XLogP of 30.36, 18 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[(3-fluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(4-fluoropiperidin-4-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-(3-hydroxy-1-methylpiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[3-(3-hydroxypiperidin-3-yl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile;12-[4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 161296183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).