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

C26H23F3N8O — CID 121359597

IUPAC(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nn(C)cc1-c1ccnc(NC(=O)N2c3nc(-c4ccnc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C26H23F3N8O/c1-15-19(14-35(2)34-15)16-5-9-31-23(12-16)33-25(38)37-18-7-10-36(13-18)21-4-3-20(32-24(21)37)17-6-8-30-22(11-17)26(27,28)29/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38)/t18-/m0/s1
InChIKeyZFIQTNXOESLRJQ-SFHVURJKSA-N
MW520.52 g/mol
LogP4.90
Rot. Bonds3

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

(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359597) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359597
Molecular FormulaC26H23F3N8O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC Name(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1nn(C)cc1-c1ccnc(NC(=O)N2c3nc(-c4ccnc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
InChIInChI=1S/C26H23F3N8O/c1-15-19(14-35(2)34-15)16-5-9-31-23(12-16)33-25(38)37-18-7-10-36(13-18)21-4-3-20(32-24(21)37)17-6-8-30-22(11-17)26(27,28)29/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38)/t18-/m0/s1
InChIKeyZFIQTNXOESLRJQ-SFHVURJKSA-N
XLogP4.90
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359597) is (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-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-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1nn(C)cc1-c1ccnc(NC(=O)N2c3nc(-c4ccnc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.
What is the InChIKey of (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ZFIQTNXOESLRJQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-15-19(14-35(2)34-15)16-5-9-31-23(12-16)33-25(38)37-18-7-10-36(13-18)21-4-3-20(32-24(21)37)17-6-8-30-22(11-17)26(27,28)29/h3-6,8-9,11-12,14,18H,7,10,13H2,1-2H3,(H,31,33,38)/t18-/m0/s1.
What are the key properties of (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 520.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-[4-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).