3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C129H128F3N35O4 — CID 162132388

IUPAC3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C#N)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C(C)C)cc4c23)CC1.CCn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1.Cn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1.Cn1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CNC5)c4c3c2)cn1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C27H28N6.C26H26N6.C21H25N5O.C19H18N6O.C18H16F3N5O.C18H15N7O/c1-2-33-18-22(15-30-33)25-13-23-24-12-21(14-29-27(24)31-26(23)16-28-25)20-8-6-19(7-9-20)17-32-10-4-3-5-11-32;1-31-17-21(14-29-31)24-12-22-23-11-20(13-28-26(23)30-25(22)15-27-24)19-7-5-18(6-8-19)16-32-9-3-2-4-10-32;1-4-26-7-5-15(6-8-26)27-20-17(10-22)23-12-18-19(20)16-9-14(13(2)3)11-24-21(16)25-18;1-2-25-5-3-13(4-6-25)26-18-15(9-21)22-11-16-17(18)14-7-12(8-20)10-23-19(14)24-16;19-18(20,21)10-26-6-3-11(4-7-26)27-16-13(8-22)24-9-14-15(16)12-2-1-5-23-17(12)25-14;1-25-9-11(5-23-25)10-2-13-16-15(24-18(13)22-4-10)8-21-14(3-19)17(16)26-12-6-20-7-12/h6-9,12-16,18H,2-5,10-11,17H2,1H3,(H,29,31);5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,28,30);9,11-13,15H,4-8H2,1-3H3,(H,24,25);7,10-11,13H,2-6H2,1H3,(H,23,24);1-2,5,9,11H,3-4,6-7,10H2,(H,23,25);2,4-5,8-9,12,20H,6-7H2,1H3,(H,22,24)
InChIKeyZIVHIQJTGGJVHS-UHFFFAOYSA-N
MW2289.68 g/mol
LogP22.62
Rot. Bonds22

About 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 162132388) has the molecular formula C129H128F3N35O4 and a molecular weight of 2289.68 g/mol. Its IUPAC name is 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID162132388
Molecular FormulaC129H128F3N35O4
Molecular Weight2289.68 g/mol
Exact Mass2288.08
IUPAC Name3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESCCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C#N)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C(C)C)cc4c23)CC1.CCn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1.Cn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1.Cn1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CNC5)c4c3c2)cn1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C27H28N6.C26H26N6.C21H25N5O.C19H18N6O.C18H16F3N5O.C18H15N7O/c1-2-33-18-22(15-30-33)25-13-23-24-12-21(14-29-27(24)31-26(23)16-28-25)20-8-6-19(7-9-20)17-32-10-4-3-5-11-32;1-31-17-21(14-29-31)24-12-22-23-11-20(13-28-26(23)30-25(22)15-27-24)19-7-5-18(6-8-19)16-32-9-3-2-4-10-32;1-4-26-7-5-15(6-8-26)27-20-17(10-22)23-12-18-19(20)16-9-14(13(2)3)11-24-21(16)25-18;1-2-25-5-3-13(4-6-25)26-18-15(9-21)22-11-16-17(18)14-7-12(8-20)10-23-19(14)24-16;19-18(20,21)10-26-6-3-11(4-7-26)27-16-13(8-22)24-9-14-15(16)12-2-1-5-23-17(12)25-14;1-25-9-11(5-23-25)10-2-13-16-15(24-18(13)22-4-10)8-21-14(3-19)17(16)26-12-6-20-7-12/h6-9,12-16,18H,2-5,10-11,17H2,1H3,(H,29,31);5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,28,30);9,11-13,15H,4-8H2,1-3H3,(H,24,25);7,10-11,13H,2-6H2,1H3,(H,23,24);1-2,5,9,11H,3-4,6-7,10H2,(H,23,25);2,4-5,8-9,12,20H,6-7H2,1H3,(H,22,24)
InChIKeyZIVHIQJTGGJVHS-UHFFFAOYSA-N
XLogP22.62
TPSA486.98 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds22
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002289.68
LogP ≤ 522.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Analyze 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

US10112942, Example 467
CID 134436483
US10112942, Example 466
CID 134436577
US10112942, Example 472
CID 134436634
US10112942, Example 320
CID 134436763
US10112942, Example 321
CID 134436764
12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-3-[(3S,4S)-1-ethyl-3-fluoropiperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266342
3-Cyclohexyloxy-12-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266381
3-Cyclohexyloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266733
12-[4-[(4,4-Difluoropiperidin-1-yl)methyl]phenyl]-3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266736
3-(1-Ethylpiperidin-4-yl)oxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266810
3-Piperidin-4-yloxy-12-[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 68346860
12-[4-[(4,4-Difluoropiperidin-1-yl)methyl]phenyl]-3-piperidin-4-yloxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 68346998

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 162132388) is 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C#N)cc4c23)CC1.CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncc(C(C)C)cc4c23)CC1.CCn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1.Cn1cc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(CN5CCCCC5)cc4)cc23)cn1.Cn1cc(-c2cnc3[nH]c4cnc(C#N)c(OC5CNC5)c4c3c2)cn1.N#Cc1ncc2[nH]c3ncccc3c2c1OC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is ZIVHIQJTGGJVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6.C26H26N6.C21H25N5O.C19H18N6O.C18H16F3N5O.C18H15N7O/c1-2-33-18-22(15-30-33)25-13-23-24-12-21(14-29-27(24)31-26(23)16-28-25)20-8-6-19(7-9-20)17-32-10-4-3-5-11-32;1-31-17-21(14-29-31)24-12-22-23-11-20(13-28-26(23)30-25(22)15-27-24)19-7-5-18(6-8-19)16-32-9-3-2-4-10-32;1-4-26-7-5-15(6-8-26)27-20-17(10-22)23-12-18-19(20)16-9-14(13(2)3)11-24-21(16)25-18;1-2-25-5-3-13(4-6-25)26-18-15(9-21)22-11-16-17(18)14-7-12(8-20)10-23-19(14)24-16;19-18(20,21)10-26-6-3-11(4-7-26)27-16-13(8-22)24-9-14-15(16)12-2-1-5-23-17(12)25-14;1-25-9-11(5-23-25)10-2-13-16-15(24-18(13)22-4-10)8-21-14(3-19)17(16)26-12-6-20-7-12/h6-9,12-16,18H,2-5,10-11,17H2,1H3,(H,29,31);5-8,11-15,17H,2-4,9-10,16H2,1H3,(H,28,30);9,11-13,15H,4-8H2,1-3H3,(H,24,25);7,10-11,13H,2-6H2,1H3,(H,23,24);1-2,5,9,11H,3-4,6-7,10H2,(H,23,25);2,4-5,8-9,12,20H,6-7H2,1H3,(H,22,24).
What are the key properties of 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 2289.68 g/mol, XLogP of 22.62, 22 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yloxy)-12-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-12-propan-2-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile;3-(1-ethylpiperidin-4-yl)oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4,12-dicarbonitrile;4-(1-ethylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-(1-methylpyrazol-4-yl)-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 162132388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).