(2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

C23H22ClF3N2O4S — CID 155004927

IUPAC(2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N(C(=O)[C@H]2C[C@H](F)CN2)[C@@H](c2cc(F)c(Cl)cc2F)C2CC2)c1
InChIInChI=1S/C23H22ClF3N2O4S/c1-34(32,33)15-4-2-3-13(7-15)22(30)29(23(31)20-8-14(25)11-28-20)21(12-5-6-12)16-9-19(27)17(24)10-18(16)26/h2-4,7,9-10,12,14,20-21,28H,5-6,8,11H2,1H3/t14-,20+,21+/m0/s1
InChIKeyHCNKMUFQQLFGDH-LVXYXVKQSA-N
MW514.95 g/mol
LogP3.84
Rot. Bonds6

About (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide

(2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 155004927) has the molecular formula C23H22ClF3N2O4S and a molecular weight of 514.95 g/mol. Its IUPAC name is (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID155004927
Molecular FormulaC23H22ClF3N2O4S
Molecular Weight514.95 g/mol
Exact Mass514.09
IUPAC Name(2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N(C(=O)[C@H]2C[C@H](F)CN2)[C@@H](c2cc(F)c(Cl)cc2F)C2CC2)c1
InChIInChI=1S/C23H22ClF3N2O4S/c1-34(32,33)15-4-2-3-13(7-15)22(30)29(23(31)20-8-14(25)11-28-20)21(12-5-6-12)16-9-19(27)17(24)10-18(16)26/h2-4,7,9-10,12,14,20-21,28H,5-6,8,11H2,1H3/t14-,20+,21+/m0/s1
InChIKeyHCNKMUFQQLFGDH-LVXYXVKQSA-N
XLogP3.84
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.95
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138471530
(2S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138467038
(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138466797
(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 174132848
(1R,3R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(3-sulfamoylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138471493
(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
CID 154991061
(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 155013672
(4-bromo-5-chloro-2-fluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 105398222
N-[(1R)-1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-4-fluoropyrrolidine-2-carboxamide
CID 118341316
1-[(R)-(4-chloro-3-fluorophenyl)-cyclopropylmethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 154606261
2-[cyclopropyl-(3-methylsulfonylbenzoyl)amino]propanoic acid
CID 119202183
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide (CID 155004927) is (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is CS(=O)(=O)c1cccc(C(=O)N(C(=O)[C@H]2C[C@H](F)CN2)[C@@H](c2cc(F)c(Cl)cc2F)C2CC2)c1.
What is the InChIKey of (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is HCNKMUFQQLFGDH-LVXYXVKQSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4S/c1-34(32,33)15-4-2-3-13(7-15)22(30)29(23(31)20-8-14(25)11-28-20)21(12-5-6-12)16-9-19(27)17(24)10-18(16)26/h2-4,7,9-10,12,14,20-21,28H,5-6,8,11H2,1H3/t14-,20+,21+/m0/s1.
What are the key properties of (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide?
(2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 514.95 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-fluoro-N-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 155004927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).