(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide

C13H13ClFN3O — CID 168877156

IUPAC(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)[C@@H]1C[C@H](C#N)CN1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O/c1-18(9-2-3-11(15)10(14)5-9)13(19)12-4-8(6-16)7-17-12/h2-3,5,8,12,17H,4,7H2,1H3/t8-,12+/m1/s1/i1D3
InChIKeyRDULPPMCRQSUTE-NXMFEDIYSA-N
MW284.74 g/mol
LogP1.94
Rot. Bonds3

About (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide

(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide (PubChem CID 168877156) has the molecular formula C13H13ClFN3O and a molecular weight of 284.74 g/mol. Its IUPAC name is (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
PubChem CID168877156
Molecular FormulaC13H13ClFN3O
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)[C@@H]1C[C@H](C#N)CN1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H13ClFN3O/c1-18(9-2-3-11(15)10(14)5-9)13(19)12-4-8(6-16)7-17-12/h2-3,5,8,12,17H,4,7H2,1H3/t8-,12+/m1/s1/i1D3
InChIKeyRDULPPMCRQSUTE-NXMFEDIYSA-N
XLogP1.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S)-N-(3-chloro-2,4-difluorophenyl)-4-cyano-N-methylpyrrolidine-2-carboxamide
CID 168877129
N-(3-chloro-4-fluorophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 115190199
N-(3,4-difluorophenyl)-N-ethyl-4-fluoropyrrolidine-2-carboxamide
CID 165157842
N-(3,4-difluorophenyl)-N-methylpiperidine-2-carboxamide
CID 115159731
4-amino-N-(3-chloro-4-fluorophenyl)-N,3-dimethylbutanamide
CID 115156319
2-amino-3-(3-chloro-4-fluoro-N-methylanilino)-3-oxopropanoic acid
CID 115179227
N-(3-fluorophenyl)-N,5-dimethylpiperazine-2-carboxamide
CID 63103326
(4S)-N-(3-chloro-4-fluorophenyl)-2-hydroxy-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidine-4-carboxamide
CID 167201479
1-(3-chloro-4-fluorophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018324
(2S,3R)-N-(3-chloro-4-fluorophenyl)-1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-(2-hydroxypropan-2-yl)-N-methylazetidine-2-carboxamide
CID 177383290
2-amino-N-(3-chloro-4-fluorophenyl)-N-ethylacetamide
CID 28794782
2-(3-chloro-4-fluoro-N-methylanilino)propanenitrile
CID 115130037

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide (CID 168877156) is (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide is [2H]C([2H])([2H])N(C(=O)[C@@H]1C[C@H](C#N)CN1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide?
The InChIKey is RDULPPMCRQSUTE-NXMFEDIYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-18(9-2-3-11(15)10(14)5-9)13(19)12-4-8(6-16)7-17-12/h2-3,5,8,12,17H,4,7H2,1H3/t8-,12+/m1/s1/i1D3.
What are the key properties of (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide?
(2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide has a molecular weight of 284.74 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3-chloro-4-fluorophenyl)-4-cyano-N-(trideuteriomethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 168877156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).