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

C27H22F3N5OS — CID 118969389

IUPAC(9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)cs1
InChIInChI=1S/C27H22F3N5OS/c1-16-31-23(15-37-16)18-5-3-7-20(13-18)32-26(36)35-21-10-11-34(14-21)24-9-8-22(33-25(24)35)17-4-2-6-19(12-17)27(28,29)30/h2-9,12-13,15,21H,10-11,14H2,1H3,(H,32,36)/t21-/m0/s1
InChIKeyOHGZOOXYDBLVFQ-NRFANRHFSA-N
MW521.57 g/mol
LogP6.83
Rot. Bonds3

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

(9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969389) has the molecular formula C27H22F3N5OS and a molecular weight of 521.57 g/mol. Its IUPAC name is (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969389
Molecular FormulaC27H22F3N5OS
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Name(9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)cs1
InChIInChI=1S/C27H22F3N5OS/c1-16-31-23(15-37-16)18-5-3-7-20(13-18)32-26(36)35-21-10-11-34(14-21)24-9-8-22(33-25(24)35)17-4-2-6-19(12-17)27(28,29)30/h2-9,12-13,15,21H,10-11,14H2,1H3,(H,32,36)/t21-/m0/s1
InChIKeyOHGZOOXYDBLVFQ-NRFANRHFSA-N
XLogP6.83
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969389) is (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1nc(-c2cccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ccc4N4CC[C@H]3C4)c2)cs1.
What is the InChIKey of (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is OHGZOOXYDBLVFQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22F3N5OS/c1-16-31-23(15-37-16)18-5-3-7-20(13-18)32-26(36)35-21-10-11-34(14-21)24-9-8-22(33-25(24)35)17-4-2-6-19(12-17)27(28,29)30/h2-9,12-13,15,21H,10-11,14H2,1H3,(H,32,36)/t21-/m0/s1.
What are the key properties of (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).