(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide

C16H20FN5O — CID 91653832

IUPAC(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
SMILESCCc1nc([C@@H]2CCCN2C(=O)NCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H20FN5O/c1-2-14-19-15(21-20-14)13-4-3-9-22(13)16(23)18-10-11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,23)(H,19,20,21)/t13-/m0/s1
InChIKeyTYGFKPZFJCUBKV-ZDUSSCGKSA-N
MW317.37 g/mol
LogP2.55
Rot. Bonds4

About (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide

(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide (PubChem CID 91653832) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
PubChem CID91653832
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
SMILESCCc1nc([C@@H]2CCCN2C(=O)NCc2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H20FN5O/c1-2-14-19-15(21-20-14)13-4-3-9-22(13)16(23)18-10-11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,23)(H,19,20,21)/t13-/m0/s1
InChIKeyTYGFKPZFJCUBKV-ZDUSSCGKSA-N
XLogP2.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 16675900
2-(3-ethyl-1,2-oxazol-5-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 50945289
(2S)-N-[(4-fluorophenyl)methyl]-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95056305
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 50808693
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458526
[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458527
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 53338102
(2R)-2-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 95058066
N-[(4-fluorophenyl)methyl]-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 146085152
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butan-1-one
CID 124952134
(2S)-N-[(4-fluorophenyl)methyl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 95057690

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide (CID 91653832) is (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide is CCc1nc([C@@H]2CCCN2C(=O)NCc2ccc(F)cc2)n[nH]1.
What is the InChIKey of (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is TYGFKPZFJCUBKV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-2-14-19-15(21-20-14)13-4-3-9-22(13)16(23)18-10-11-5-7-12(17)8-6-11/h5-8,13H,2-4,9-10H2,1H3,(H,18,23)(H,19,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide?
(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 317.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 91653832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).