(2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide

C17H20FN5O2 — CID 125139648

IUPAC(2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ncn[nH]2)cc1F
InChIInChI=1S/C17H20FN5O2/c1-2-4-15(24)23-8-3-5-14(23)17(25)21-13-7-6-11(9-12(13)18)16-19-10-20-22-16/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,25)(H,19,20,22)/t14-/m0/s1
InChIKeySUGSAJQSZHTKEE-AWEZNQCLSA-N
MW345.38 g/mol
LogP2.34
Rot. Bonds5

About (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 125139648) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID125139648
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name(2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ncn[nH]2)cc1F
InChIInChI=1S/C17H20FN5O2/c1-2-4-15(24)23-8-3-5-14(23)17(25)21-13-7-6-11(9-12(13)18)16-19-10-20-22-16/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,25)(H,19,20,22)/t14-/m0/s1
InChIKeySUGSAJQSZHTKEE-AWEZNQCLSA-N
XLogP2.34
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
CID 129414607
1-(2-phenylacetyl)-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 136525808
(2S)-1-butanoyl-N-(2-chloro-5-fluorophenyl)piperidine-2-carboxamide
CID 124505918
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
N-[4-methyl-2-(1H-1,2,4-triazol-5-yl)phenyl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166421110
N-[2-fluoro-5-(1H-1,2,4-triazol-5-yl)phenyl]cyclopropanecarboxamide
CID 166218163
(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide
CID 124507454
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
(2S)-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
CID 7288689
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide
CID 126824073
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide (CID 125139648) is (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide is CCCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ncn[nH]2)cc1F.
What is the InChIKey of (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is SUGSAJQSZHTKEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-2-4-15(24)23-8-3-5-14(23)17(25)21-13-7-6-11(9-12(13)18)16-19-10-20-22-16/h6-7,9-10,14H,2-5,8H2,1H3,(H,21,25)(H,19,20,22)/t14-/m0/s1.
What are the key properties of (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 125139648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).