(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide

C10H16FN5O — CID 120963209

IUPAC(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCc1n[nH]c(CN2C[C@H](F)C[C@H]2C(N)=O)n1
InChIInChI=1S/C10H16FN5O/c1-2-8-13-9(15-14-8)5-16-4-6(11)3-7(16)10(12)17/h6-7H,2-5H2,1H3,(H2,12,17)(H,13,14,15)/t6-,7+/m1/s1
InChIKeyHXHXTTPBKXFJMV-RQJHMYQMSA-N
MW241.27 g/mol
LogP-0.24
Rot. Bonds4

About (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 120963209) has the molecular formula C10H16FN5O and a molecular weight of 241.27 g/mol. Its IUPAC name is (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID120963209
Molecular FormulaC10H16FN5O
Molecular Weight241.27 g/mol
Exact Mass241.13
IUPAC Name(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCCc1n[nH]c(CN2C[C@H](F)C[C@H]2C(N)=O)n1
InChIInChI=1S/C10H16FN5O/c1-2-8-13-9(15-14-8)5-16-4-6(11)3-7(16)10(12)17/h6-7H,2-5H2,1H3,(H2,12,17)(H,13,14,15)/t6-,7+/m1/s1
InChIKeyHXHXTTPBKXFJMV-RQJHMYQMSA-N
XLogP-0.24
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-[(2,2-dimethylpropanoyl)amino]-1-methyl-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
CID 56712691
(2S)-2-acetamido-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pentanamide
CID 125518704
N-({(2S,4S)-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)propanamide
CID 70764137
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}propanamide
CID 70767089
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(4-fluoropyrrolidin-2-yl)methyl]propanamide
CID 78085585
N-pentan-3-yl-5-propyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80379793
N-propan-2-yl-5-propyl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80380042
5-ethyl-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-3-carboxamide
CID 80380128
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 119263999
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 119264000
4,4-difluoro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 120346759
4,4-difluoro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
CID 120346760

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 120963209) is (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide is CCc1n[nH]c(CN2C[C@H](F)C[C@H]2C(N)=O)n1.
What is the InChIKey of (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is HXHXTTPBKXFJMV-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H16FN5O/c1-2-8-13-9(15-14-8)5-16-4-6(11)3-7(16)10(12)17/h6-7H,2-5H2,1H3,(H2,12,17)(H,13,14,15)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 241.27 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 120963209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).