(9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C27H22ClFN6O — CID 121359552

IUPAC(9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2cc(F)cc(-c3cccnc3)c2)ccn1
InChIInChI=1S/C27H22ClFN6O/c1-16-9-17(4-7-31-16)25-23(28)13-24-26(33-25)35(22-5-8-34(24)15-22)27(36)32-21-11-19(10-20(29)12-21)18-3-2-6-30-14-18/h2-4,6-7,9-14,22H,5,8,15H2,1H3,(H,32,36)/t22-/m0/s1
InChIKeyZMAZGZPUSOOXFS-QFIPXVFZSA-N
MW500.97 g/mol
LogP5.94
Rot. Bonds3

About (9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359552) has the molecular formula C27H22ClFN6O and a molecular weight of 500.97 g/mol. Its IUPAC name is (9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID121359552
Molecular FormulaC27H22ClFN6O
Molecular Weight500.97 g/mol
Exact Mass500.15
IUPAC Name(9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2cc(F)cc(-c3cccnc3)c2)ccn1
InChIInChI=1S/C27H22ClFN6O/c1-16-9-17(4-7-31-16)25-23(28)13-24-26(33-25)35(22-5-8-34(24)15-22)27(36)32-21-11-19(10-20(29)12-21)18-3-2-6-30-14-18/h2-4,6-7,9-14,22H,5,8,15H2,1H3,(H,32,36)/t22-/m0/s1
InChIKeyZMAZGZPUSOOXFS-QFIPXVFZSA-N
XLogP5.94
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-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-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359552) is (9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-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-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2cc(F)cc(-c3cccnc3)c2)ccn1.
What is the InChIKey of (9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is ZMAZGZPUSOOXFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H22ClFN6O/c1-16-9-17(4-7-31-16)25-23(28)13-24-26(33-25)35(22-5-8-34(24)15-22)27(36)32-21-11-19(10-20(29)12-21)18-3-2-6-30-14-18/h2-4,6-7,9-14,22H,5,8,15H2,1H3,(H,32,36)/t22-/m0/s1.
What are the key properties of (9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 500.97 g/mol, XLogP of 5.94, 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-(3-fluoro-5-pyridin-3-ylphenyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 121359552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).