(2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C19H17Cl2N5O2 — CID 51938354

IUPAC(2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N5O2/c20-13-7-6-12(10-14(13)21)19(28)25-9-3-4-15(25)18(27)22-11-17-24-23-16-5-1-2-8-26(16)17/h1-2,5-8,10,15H,3-4,9,11H2,(H,22,27)/t15-/m0/s1
InChIKeyBRJBXMDBPYQOSH-HNNXBMFYSA-N
MW418.28 g/mol
LogP2.96
Rot. Bonds4

About (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 51938354) has the molecular formula C19H17Cl2N5O2 and a molecular weight of 418.28 g/mol. Its IUPAC name is (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID51938354
Molecular FormulaC19H17Cl2N5O2
Molecular Weight418.28 g/mol
Exact Mass417.08
IUPAC Name(2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1nnc2ccccn12)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N5O2/c20-13-7-6-12(10-14(13)21)19(28)25-9-3-4-15(25)18(27)22-11-17-24-23-16-5-1-2-8-26(16)17/h1-2,5-8,10,15H,3-4,9,11H2,(H,22,27)/t15-/m0/s1
InChIKeyBRJBXMDBPYQOSH-HNNXBMFYSA-N
XLogP2.96
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3,5-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 51938352
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 91765217
(2S)-N-(2-benzamidoethyl)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 51066683
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
1-(3,4-dichlorobenzoyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119503508
3-chloro-4-hydroxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 31282558
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
1-(3,4-dichlorobenzoyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide
CID 119448407
N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 60717518
2-amino-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 64823445
(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 30261060
1-(3,4-dichlorobenzoyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119453399

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 51938354) is (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1nnc2ccccn12)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is BRJBXMDBPYQOSH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O2/c20-13-7-6-12(10-14(13)21)19(28)25-9-3-4-15(25)18(27)22-11-17-24-23-16-5-1-2-8-26(16)17/h1-2,5-8,10,15H,3-4,9,11H2,(H,22,27)/t15-/m0/s1.
What are the key properties of (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 418.28 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dichlorobenzoyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 51938354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).