[(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone

C23H22N6O2 — CID 97448576

IUPAC[(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1cccc(Nc2ccc3c([C@@H]4CCCN4C(=O)c4ccncc4)nnn3c2)c1
InChIInChI=1S/C23H22N6O2/c1-31-19-5-2-4-17(14-19)25-18-7-8-21-22(26-27-29(21)15-18)20-6-3-13-28(20)23(30)16-9-11-24-12-10-16/h2,4-5,7-12,14-15,20,25H,3,6,13H2,1H3/t20-/m0/s1
InChIKeyZNGIVTBTEAWWHS-FQEVSTJZSA-N
MW414.47 g/mol
LogP3.85
Rot. Bonds5

About [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone

[(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 97448576) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
PubChem CID97448576
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name[(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1cccc(Nc2ccc3c([C@@H]4CCCN4C(=O)c4ccncc4)nnn3c2)c1
InChIInChI=1S/C23H22N6O2/c1-31-19-5-2-4-17(14-19)25-18-7-8-21-22(26-27-29(21)15-18)20-6-3-13-28(20)23(30)16-9-11-24-12-10-16/h2,4-5,7-12,14-15,20,25H,3,6,13H2,1H3/t20-/m0/s1
InChIKeyZNGIVTBTEAWWHS-FQEVSTJZSA-N
XLogP3.85
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155844197
[2-[6-(3-fluoroanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 131638765
[2-[6-(3-fluorophenyl)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 134073507
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
2,2,2-trifluoro-1-[2-[6-(3-methoxyphenyl)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]ethanone
CID 134078572
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
(2S)-N-(3-methoxyphenyl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 51856233
(2-ethylpiperidin-1-yl)-[4-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109217972
N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-3-imidazol-1-ylpropanamide
CID 55985930
(3,5-dimethoxyphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867000
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1-ethylbenzotriazol-5-yl)methanone
CID 42886651

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 97448576) is [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is COc1cccc(Nc2ccc3c([C@@H]4CCCN4C(=O)c4ccncc4)nnn3c2)c1.
What is the InChIKey of [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is ZNGIVTBTEAWWHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-31-19-5-2-4-17(14-19)25-18-7-8-21-22(26-27-29(21)15-18)20-6-3-13-28(20)23(30)16-9-11-24-12-10-16/h2,4-5,7-12,14-15,20,25H,3,6,13H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone?
[(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 414.47 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[6-(3-methoxyanilino)triazolo[1,5-a]pyridin-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 97448576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).