(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

C17H18F2N4O — CID 96565850

IUPAC(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1c1ncccn1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N4O/c1-11(12-5-6-13(18)14(19)10-12)22-16(24)15-4-2-9-23(15)17-20-7-3-8-21-17/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,22,24)/t11-,15-/m0/s1
InChIKeyOSAXYWMBWNOPLA-NHYWBVRUSA-N
MW332.35 g/mol
LogP2.60
Rot. Bonds4

About (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (PubChem CID 96565850) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
PubChem CID96565850
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1c1ncccn1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2N4O/c1-11(12-5-6-13(18)14(19)10-12)22-16(24)15-4-2-9-23(15)17-20-7-3-8-21-17/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,22,24)/t11-,15-/m0/s1
InChIKeyOSAXYWMBWNOPLA-NHYWBVRUSA-N
XLogP2.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 54991238
N-(4-hydroxy-3-methylbutan-2-yl)-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 115770837
methyl 3-hydroxy-2-[(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)amino]propanoate
CID 43623563
2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 126786554
4-hydroxy-2-[(1-pyrimidin-2-ylpyrrolidine-2-carbonyl)amino]butanoic acid
CID 61244571
(2R)-1-pyrimidin-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 95302854
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 69348436
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430
4-[(1S)-1-[[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
CID 71186628
(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 26526461
(2S)-1-methyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-2-carboxamide
CID 90114971
N-[1-(3,4-difluorophenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119269548

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (CID 96565850) is (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1c1ncccn1)c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is OSAXYWMBWNOPLA-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H18F2N4O/c1-11(12-5-6-13(18)14(19)10-12)22-16(24)15-4-2-9-23(15)17-20-7-3-8-21-17/h3,5-8,10-11,15H,2,4,9H2,1H3,(H,22,24)/t11-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 332.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 96565850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).