(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide

C26H29ClF2N2O5S — CID 155013672

IUPAC(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2CC2)N(C(=O)c2cccc(S(=O)(=O)CCO)c2)[C@@H]1C
InChIInChI=1S/C26H29ClF2N2O5S/c1-14-10-23(25(33)30-24(16-6-7-16)19-12-22(29)20(27)13-21(19)28)31(15(14)2)26(34)17-4-3-5-18(11-17)37(35,36)9-8-32/h3-5,11-16,23-24,32H,6-10H2,1-2H3,(H,30,33)/t14-,15-,23-,24?/m1/s1
InChIKeyHQXMNBNDFCWBJB-JPBXWXSNSA-N
MW555.04 g/mol
LogP3.89
Rot. Bonds8

About (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide

(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide (PubChem CID 155013672) has the molecular formula C26H29ClF2N2O5S and a molecular weight of 555.04 g/mol. Its IUPAC name is (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
PubChem CID155013672
Molecular FormulaC26H29ClF2N2O5S
Molecular Weight555.04 g/mol
Exact Mass554.15
IUPAC Name(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2CC2)N(C(=O)c2cccc(S(=O)(=O)CCO)c2)[C@@H]1C
InChIInChI=1S/C26H29ClF2N2O5S/c1-14-10-23(25(33)30-24(16-6-7-16)19-12-22(29)20(27)13-21(19)28)31(15(14)2)26(34)17-4-3-5-18(11-17)37(35,36)9-8-32/h3-5,11-16,23-24,32H,6-10H2,1-2H3,(H,30,33)/t14-,15-,23-,24?/m1/s1
InChIKeyHQXMNBNDFCWBJB-JPBXWXSNSA-N
XLogP3.89
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.04
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide
CID 155013703
(2R,4R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-4-iodo-5-methyl-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
CID 154991061
(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-2-[3-(2-hydroxyethylsulfonyl)benzoyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
CID 138466345
(1R,3R,5R)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(3-sulfamoylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138471493
(2S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138467038
(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138471530
(2R,4R,5R)-N-[(2,4-difluorophenyl)-(oxetan-3-yl)methyl]-4,5-dimethyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 170253801
(2R,4R)-N-[(4-chloro-2,5-difluorophenyl)-(oxetan-3-yl)methyl]-4-methyl-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 174132848
(2R,4R,5R)-N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-cyclopropylsulfonylbenzoyl)-4,5-dimethylpyrrolidine-2-carboxamide
CID 155013711
(1R,3R)-N-[(1R)-1-(4-chloro-2,5-difluorophenyl)ethyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138466797
(1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138471407
(1S,3R,5S)-N-[(R)-(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-2-(5-cyclopropylsulfonylpyridine-3-carbonyl)-6-methylidene-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166978986

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide (CID 155013672) is (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide is C[C@@H]1C[C@H](C(=O)NC(c2cc(F)c(Cl)cc2F)C2CC2)N(C(=O)c2cccc(S(=O)(=O)CCO)c2)[C@@H]1C.
What is the InChIKey of (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
The InChIKey is HQXMNBNDFCWBJB-JPBXWXSNSA-N. The full InChI is InChI=1S/C26H29ClF2N2O5S/c1-14-10-23(25(33)30-24(16-6-7-16)19-12-22(29)20(27)13-21(19)28)31(15(14)2)26(34)17-4-3-5-18(11-17)37(35,36)9-8-32/h3-5,11-16,23-24,32H,6-10H2,1-2H3,(H,30,33)/t14-,15-,23-,24?/m1/s1.
What are the key properties of (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide?
(2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide has a molecular weight of 555.04 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-[3-(2-hydroxyethylsulfonyl)benzoyl]-4,5-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155013672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).