(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide

C23H21F3N4O4S — CID 178057345

IUPAC(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOc1c(N2CC[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C23H21F3N4O4S/c1-34-22-18(7-6-17(25)20(22)26)30-11-9-16(13-2-4-14(24)5-3-13)21(30)23(31)29-15-8-10-28-19(12-15)35(27,32)33/h2-8,10,12,16,21H,9,11H2,1H3,(H2,27,32,33)(H,28,29,31)/t16-,21+/m0/s1
InChIKeyFVXKCROKCDMPBT-HRAATJIYSA-N
MW506.51 g/mol
LogP3.16
Rot. Bonds6

About (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide

(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 178057345) has the molecular formula C23H21F3N4O4S and a molecular weight of 506.51 g/mol. Its IUPAC name is (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID178057345
Molecular FormulaC23H21F3N4O4S
Molecular Weight506.51 g/mol
Exact Mass506.12
IUPAC Name(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
SMILESCOc1c(N2CC[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F
InChIInChI=1S/C23H21F3N4O4S/c1-34-22-18(7-6-17(25)20(22)26)30-11-9-16(13-2-4-14(24)5-3-13)21(30)23(31)29-15-8-10-28-19(12-15)35(27,32)33/h2-8,10,12,16,21H,9,11H2,1H3,(H2,27,32,33)(H,28,29,31)/t16-,21+/m0/s1
InChIKeyFVXKCROKCDMPBT-HRAATJIYSA-N
XLogP3.16
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 177192777
trans-(1S,2S)-2-amino-6-(3,4-difluoro-2-methoxyphenyl)-N-(2-sulfamoyl-4-pyridinyl)cyclohexane-1-carboxamide
CID 177192754
tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 178057212
(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057549
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
CID 178057545
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide;methanol
CID 178057556
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
CID 177192512
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057472
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
CID 178057376
(5R)-N-(2-carbamoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-2,5-dimethyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide
CID 176860183
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide (CID 178057345) is (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide is COc1c(N2CC[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)Nc2ccnc(S(N)(=O)=O)c2)ccc(F)c1F.
What is the InChIKey of (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is FVXKCROKCDMPBT-HRAATJIYSA-N. The full InChI is InChI=1S/C23H21F3N4O4S/c1-34-22-18(7-6-17(25)20(22)26)30-11-9-16(13-2-4-14(24)5-3-13)21(30)23(31)29-15-8-10-28-19(12-15)35(27,32)33/h2-8,10,12,16,21H,9,11H2,1H3,(H2,27,32,33)(H,28,29,31)/t16-,21+/m0/s1.
What are the key properties of (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide?
(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 506.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 178057345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).