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

C26H23F3N8O — CID 121359528

IUPAC(9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnn(CC(F)(F)F)c4)ccn2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C26H23F3N8O/c1-16-10-18(5-7-30-16)21-2-3-22-24(33-21)37(20-6-9-35(22)14-20)25(38)34-23-11-17(4-8-31-23)19-12-32-36(13-19)15-26(27,28)29/h2-5,7-8,10-13,20H,6,9,14-15H2,1H3,(H,31,34,38)/t20-/m0/s1
InChIKeyGAAQNXMULXVJDD-FQEVSTJZSA-N
MW520.52 g/mol
LogP4.90
Rot. Bonds4

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

(9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 121359528) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is (9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID121359528
Molecular FormulaC26H23F3N8O
Molecular Weight520.52 g/mol
Exact Mass520.19
IUPAC Name(9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnn(CC(F)(F)F)c4)ccn2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C26H23F3N8O/c1-16-10-18(5-7-30-16)21-2-3-22-24(33-21)37(20-6-9-35(22)14-20)25(38)34-23-11-17(4-8-31-23)19-12-32-36(13-19)15-26(27,28)29/h2-5,7-8,10-13,20H,6,9,14-15H2,1H3,(H,31,34,38)/t20-/m0/s1
InChIKeyGAAQNXMULXVJDD-FQEVSTJZSA-N
XLogP4.90
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
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)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-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)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 121359528) is (9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-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)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2cc(-c4cnn(CC(F)(F)F)c4)ccn2)[C@H]2CCN3C2)ccn1.
What is the InChIKey of (9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is GAAQNXMULXVJDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-16-10-18(5-7-30-16)21-2-3-22-24(33-21)37(20-6-9-35(22)14-20)25(38)34-23-11-17(4-8-31-23)19-12-32-36(13-19)15-26(27,28)29/h2-5,7-8,10-13,20H,6,9,14-15H2,1H3,(H,31,34,38)/t20-/m0/s1.
What are the key properties of (9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-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, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-methyl-4-pyridinyl)-N-[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-2-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 121359528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).