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

C26H22F3N7O — CID 117698495

IUPAC(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCN1C(=CC=N1)C2=NC(=CC=C2)NC(=O)N3[C@H]4CCN(C4)C5=C3N=C(C=C5)C6=CC(=CC=C6)C(F)(F)F
InChIInChI=1S/C26H22F3N7O/c1-34-21(10-12-30-34)20-6-3-7-23(31-20)33-25(37)36-18-11-13-35(15-18)22-9-8-19(32-24(22)36)16-4-2-5-17(14-16)26(27,28)29/h2-10,12,14,18H,11,13,15H2,1H3,(H,31,33,37)/t18-/m0/s1
InChIKeyBOXYWTNKIGQECL-SFHVURJKSA-N
MW505.50 g/mol
LogP3.80
Rot. Bonds3

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

(9S)-N-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 117698495) has the molecular formula C26H22F3N7O and a molecular weight of 505.50 g/mol. Its IUPAC name is (9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-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-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID117698495
Molecular FormulaC26H22F3N7O
Molecular Weight505.50 g/mol
Exact Mass505.18
IUPAC Name(9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCN1C(=CC=N1)C2=NC(=CC=C2)NC(=O)N3[C@H]4CCN(C4)C5=C3N=C(C=C5)C6=CC(=CC=C6)C(F)(F)F
InChIInChI=1S/C26H22F3N7O/c1-34-21(10-12-30-34)20-6-3-7-23(31-20)33-25(37)36-18-11-13-35(15-18)22-9-8-19(32-24(22)36)16-4-2-5-17(14-16)26(27,28)29/h2-10,12,14,18H,11,13,15H2,1H3,(H,31,33,37)/t18-/m0/s1
InChIKeyBOXYWTNKIGQECL-SFHVURJKSA-N
XLogP3.80
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity830

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-N-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-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-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-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-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 117698495) is (9S)-N-[6-(2-methylpyrazol-3-yl)-2-pyridinyl]-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-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-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-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CN1C(=CC=N1)C2=NC(=CC=C2)NC(=O)N3[C@H]4CCN(C4)C5=C3N=C(C=C5)C6=CC(=CC=C6)C(F)(F)F.
What is the InChIKey of (9S)-N-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is BOXYWTNKIGQECL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F3N7O/c1-34-21(10-12-30-34)20-6-3-7-23(31-20)33-25(37)36-18-11-13-35(15-18)22-9-8-19(32-24(22)36)16-4-2-5-17(14-16)26(27,28)29/h2-10,12,14,18H,11,13,15H2,1H3,(H,31,33,37)/t18-/m0/s1.
What are the key properties of (9S)-N-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-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 505.50 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[6-(2-methylpyrazol-3-yl)pyridin-2-yl]-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 117698495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).