5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

C104H94F5N21O7 — CID 158557496

IUPAC5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCC(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)C2CCN3CC2)c1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)C2CCN3CC2)c1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)n2)C2CCN3CC2)c1.O=C(Nc1cccnc1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2
InChIInChI=1S/C28H25F2N5O2.C27H25N5O2.C26H24N6O2.C23H20F3N5O/c1-28(29,30)20-6-2-4-18(14-20)23-8-9-24-26(33-23)35(22-10-12-34(24)13-11-22)27(36)32-21-7-3-5-19(15-21)25-16-31-17-37-25;1-18-4-2-5-19(14-18)23-8-9-24-26(30-23)32(22-10-12-31(24)13-11-22)27(33)29-21-7-3-6-20(15-21)25-16-28-17-34-25;1-17-4-2-5-18(14-17)20-8-9-22-25(29-20)32(19-10-12-31(22)13-11-19)26(33)30-24-7-3-6-21(28-24)23-15-27-16-34-23;24-23(25,26)16-4-1-3-15(13-16)19-6-7-20-21(29-19)31(18-8-11-30(20)12-9-18)22(32)28-17-5-2-10-27-14-17/h2-9,14-17,22H,10-13H2,1H3,(H,32,36);2-9,14-17,22H,10-13H2,1H3,(H,29,33);2-9,14-16,19H,10-13H2,1H3,(H,28,30,33);1-7,10,13-14,18H,8-9,11-12H2,(H,28,32)
InChIKeyHQLXJTBHGMQRRK-UHFFFAOYSA-N
MW1845.03 g/mol
LogP22.58
Rot. Bonds12

About 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide

5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 158557496) has the molecular formula C104H94F5N21O7 and a molecular weight of 1845.03 g/mol. Its IUPAC name is 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID158557496
Molecular FormulaC104H94F5N21O7
Molecular Weight1845.03 g/mol
Exact Mass1843.76
IUPAC Name5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESCC(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)C2CCN3CC2)c1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)C2CCN3CC2)c1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)n2)C2CCN3CC2)c1.O=C(Nc1cccnc1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2
InChIInChI=1S/C28H25F2N5O2.C27H25N5O2.C26H24N6O2.C23H20F3N5O/c1-28(29,30)20-6-2-4-18(14-20)23-8-9-24-26(33-23)35(22-10-12-34(24)13-11-22)27(36)32-21-7-3-5-19(15-21)25-16-31-17-37-25;1-18-4-2-5-19(14-18)23-8-9-24-26(30-23)32(22-10-12-31(24)13-11-22)27(33)29-21-7-3-6-20(15-21)25-16-28-17-34-25;1-17-4-2-5-18(14-17)20-8-9-22-25(29-20)32(19-10-12-31(22)13-11-19)26(33)30-24-7-3-6-21(28-24)23-15-27-16-34-23;24-23(25,26)16-4-1-3-15(13-16)19-6-7-20-21(29-19)31(18-8-11-30(20)12-9-18)22(32)28-17-5-2-10-27-14-17/h2-9,14-17,22H,10-13H2,1H3,(H,32,36);2-9,14-17,22H,10-13H2,1H3,(H,29,33);2-9,14-16,19H,10-13H2,1H3,(H,28,30,33);1-7,10,13-14,18H,8-9,11-12H2,(H,28,32)
InChIKeyHQLXJTBHGMQRRK-UHFFFAOYSA-N
XLogP22.58
TPSA297.75 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.03
LogP ≤ 522.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Related Compounds

(4s)-N-[3-(1,3-Oxazol-5-Yl)phenyl]-7-[3-(Trifluoromethyl)phenyl]-3,4-Dihydro-1,4-Methanopyrido[2,3-B][1,4]diazepine-5(2h)-Carboxamide
CID 86293570
(3S)-1,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazine-4-carboxamide
CID 137348285
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293571
5-(5-fluoro-3-pyridinyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293572
N-[6-(1,3-oxazol-5-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293573
(4S)-N-(3-(2-(aminomethyl)oxazol-5-yl)phenyl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide
CID 117697924
[5-[3-[[(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]methylcarbamic acid
CID 117698247
(4S)-N-(3-(oxazol-5-yl)phenyl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carbothioamide
CID 117698421
(9S)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117698447
(9S)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 117698450
(4S)-N-(3-(2-(guanidinomethyl)oxazol-5-yl)phenyl)-7-(3-(trifluoromethyl)phenyl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide trifluoroacetic acid salt
CID 117698642

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 158557496) is 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is CC(F)(F)c1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)C2CCN3CC2)c1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)c2)C2CCN3CC2)c1.Cc1cccc(-c2ccc3c(n2)N(C(=O)Nc2cccc(-c4cnco4)n2)C2CCN3CC2)c1.O=C(Nc1cccnc1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC1CC2.
What is the InChIKey of 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is HQLXJTBHGMQRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O2.C27H25N5O2.C26H24N6O2.C23H20F3N5O/c1-28(29,30)20-6-2-4-18(14-20)23-8-9-24-26(33-23)35(22-10-12-34(24)13-11-22)27(36)32-21-7-3-5-19(15-21)25-16-31-17-37-25;1-18-4-2-5-19(14-18)23-8-9-24-26(30-23)32(22-10-12-31(24)13-11-22)27(33)29-21-7-3-6-20(15-21)25-16-28-17-34-25;1-17-4-2-5-18(14-17)20-8-9-22-25(29-20)32(19-10-12-31(22)13-11-19)26(33)30-24-7-3-6-21(28-24)23-15-27-16-34-23;24-23(25,26)16-4-1-3-15(13-16)19-6-7-20-21(29-19)31(18-8-11-30(20)12-9-18)22(32)28-17-5-2-10-27-14-17/h2-9,14-17,22H,10-13H2,1H3,(H,32,36);2-9,14-17,22H,10-13H2,1H3,(H,29,33);2-9,14-16,19H,10-13H2,1H3,(H,28,30,33);1-7,10,13-14,18H,8-9,11-12H2,(H,28,32).
What are the key properties of 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide?
5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1845.03 g/mol, XLogP of 22.58, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1-difluoroethyl)phenyl]-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;5-(3-methylphenyl)-N-[6-(1,3-oxazol-5-yl)-2-pyridinyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide;N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158557496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).