(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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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).