(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C27H20ClF3N6O — CID 121359566

IUPAC(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1nccc(-c2ccccc2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C27H20ClF3N6O/c28-20-14-22-24(34-23(20)17-7-4-8-18(13-17)27(29,30)31)37(19-10-12-36(22)15-19)26(38)35-25-32-11-9-21(33-25)16-5-2-1-3-6-16/h1-9,11,13-14,19H,10,12,15H2,(H,32,33,35,38)/t19-/m0/s1
InChIKeyTYFMOCMIYMXZIG-IBGZPJMESA-N
MW536.95 g/mol
LogP6.51
Rot. Bonds3

About (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359566) has the molecular formula C27H20ClF3N6O and a molecular weight of 536.95 g/mol. Its IUPAC name is (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121359566
Molecular FormulaC27H20ClF3N6O
Molecular Weight536.95 g/mol
Exact Mass536.13
IUPAC Name(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESO=C(Nc1nccc(-c2ccccc2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C27H20ClF3N6O/c28-20-14-22-24(34-23(20)17-7-4-8-18(13-17)27(29,30)31)37(19-10-12-36(22)15-19)26(38)35-25-32-11-9-21(33-25)16-5-2-1-3-6-16/h1-9,11,13-14,19H,10,12,15H2,(H,32,33,35,38)/t19-/m0/s1
InChIKeyTYFMOCMIYMXZIG-IBGZPJMESA-N
XLogP6.51
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359566) is (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1nccc(-c2ccccc2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is TYFMOCMIYMXZIG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H20ClF3N6O/c28-20-14-22-24(34-23(20)17-7-4-8-18(13-17)27(29,30)31)37(19-10-12-36(22)15-19)26(38)35-25-32-11-9-21(33-25)16-5-2-1-3-6-16/h1-9,11,13-14,19H,10,12,15H2,(H,32,33,35,38)/t19-/m0/s1.
What are the key properties of (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 536.95 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-(4-phenylpyrimidin-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).