(2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide

C17H19F2N5O2 — CID 122441072

IUPAC(2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1cn(Cc2c(F)cccc2F)nn1)N1CCCC1=O
InChIInChI=1S/C17H19F2N5O2/c1-2-14(24-8-4-7-16(24)25)17(26)20-15-10-23(22-21-15)9-11-12(18)5-3-6-13(11)19/h3,5-6,10,14H,2,4,7-9H2,1H3,(H,20,26)/t14-/m0/s1
InChIKeyFZHUVAUHGNQVSK-AWEZNQCLSA-N
MW363.37 g/mol
LogP1.94
Rot. Bonds6

About (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide

(2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 122441072) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID122441072
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Name(2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1cn(Cc2c(F)cccc2F)nn1)N1CCCC1=O
InChIInChI=1S/C17H19F2N5O2/c1-2-14(24-8-4-7-16(24)25)17(26)20-15-10-23(22-21-15)9-11-12(18)5-3-6-13(11)19/h3,5-6,10,14H,2,4,7-9H2,1H3,(H,20,26)/t14-/m0/s1
InChIKeyFZHUVAUHGNQVSK-AWEZNQCLSA-N
XLogP1.94
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 165139016
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-2-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139235
(2S,4R)-1-[2-[4-(dimethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139685
(2S,4R)-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139707
(2S,4R)-4-fluoro-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-1-[2-(4-piperazin-1-yltriazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139991
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)-methylamino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 167188519
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[4-(dimethylamino)triazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 167188524
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(2-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 167188602
(2S,4R)-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-1-[2-[(1-ethyltriazol-4-yl)amino]acetyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551323
2-[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide
CID 28980037
2-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide
CID 97075703
N-(1-ethyl-1H-1,2,3-triazol-4-yl)-N'-[4-(2-oxopyrrolidin-1-yl)benzyl]urea
CID 118794669

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide (CID 122441072) is (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide is CC[C@@H](C(=O)Nc1cn(Cc2c(F)cccc2F)nn1)N1CCCC1=O.
What is the InChIKey of (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is FZHUVAUHGNQVSK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-2-14(24-8-4-7-16(24)25)17(26)20-15-10-23(22-21-15)9-11-12(18)5-3-6-13(11)19/h3,5-6,10,14H,2,4,7-9H2,1H3,(H,20,26)/t14-/m0/s1.
What are the key properties of (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide?
(2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 363.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 122441072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).