(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide

C14H13ClFN5O2 — CID 97337027

IUPAC(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H13ClFN5O2/c15-8-3-1-4-10(12(8)16)21-7-9(18-19-21)14(23)20-6-2-5-11(20)13(17)22/h1,3-4,7,11H,2,5-6H2,(H2,17,22)/t11-/m0/s1
InChIKeyBNQVZUUOLQJONU-NSHDSACASA-N
MW337.74 g/mol
LogP1.15
Rot. Bonds3

About (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 97337027) has the molecular formula C14H13ClFN5O2 and a molecular weight of 337.74 g/mol. Its IUPAC name is (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
PubChem CID97337027
Molecular FormulaC14H13ClFN5O2
Molecular Weight337.74 g/mol
Exact Mass337.07
IUPAC Name(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H13ClFN5O2/c15-8-3-1-4-10(12(8)16)21-7-9(18-19-21)14(23)20-6-2-5-11(20)13(17)22/h1,3-4,7,11H,2,5-6H2,(H2,17,22)/t11-/m0/s1
InChIKeyBNQVZUUOLQJONU-NSHDSACASA-N
XLogP1.15
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 120514208
4-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-3-methylpiperazin-2-one
CID 75516346
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 84596516
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(1,4-thiazepan-4-yl)methanone
CID 84596329
1-(6-chloropyridine-2-carbonyl)pyrrolidine-2-carboxamide
CID 55052299
(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136582
1-(3-chloro-2-fluorophenyl)-N-[2-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 75445547
[1-(2-chlorophenyl)triazol-4-yl]-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 167744573
1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide
CID 139005077
1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxamide
CID 60715718
1-(5-fluoro-6-methylpyridine-2-carbonyl)pyrrolidine-2-carboxamide
CID 146074769
[1-(2-chlorophenyl)triazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561385

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide (CID 97337027) is (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is BNQVZUUOLQJONU-NSHDSACASA-N. The full InChI is InChI=1S/C14H13ClFN5O2/c15-8-3-1-4-10(12(8)16)21-7-9(18-19-21)14(23)20-6-2-5-11(20)13(17)22/h1,3-4,7,11H,2,5-6H2,(H2,17,22)/t11-/m0/s1.
What are the key properties of (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 337.74 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 97337027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).