(2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide

C24H21ClF4N4O3S — CID 118019999

IUPAC(2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)c(Cl)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21ClF4N4O3S/c1-14-8-21(33(13-14)37(35,36)18-5-3-16(26)4-6-18)23(34)32-11-17-9-19(20(25)12-30-17)15-2-7-22(31-10-15)24(27,28)29/h2-7,9-10,12,14,21H,8,11,13H2,1H3,(H,32,34)/t14-,21+/m1/s1
InChIKeyCHDKRJYZZMKRTE-SZNDQCEHSA-N
MW556.97 g/mol
LogP4.67
Rot. Bonds6

About (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide (PubChem CID 118019999) has the molecular formula C24H21ClF4N4O3S and a molecular weight of 556.97 g/mol. Its IUPAC name is (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
PubChem CID118019999
Molecular FormulaC24H21ClF4N4O3S
Molecular Weight556.97 g/mol
Exact Mass556.10
IUPAC Name(2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)c(Cl)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21ClF4N4O3S/c1-14-8-21(33(13-14)37(35,36)18-5-3-16(26)4-6-18)23(34)32-11-17-9-19(20(25)12-30-17)15-2-7-22(31-10-15)24(27,28)29/h2-7,9-10,12,14,21H,8,11,13H2,1H3,(H,32,34)/t14-,21+/m1/s1
InChIKeyCHDKRJYZZMKRTE-SZNDQCEHSA-N
XLogP4.67
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R,5S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489392
(2S,4R,5S)-N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122490118
4-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 3889008
1-(4-chlorophenyl)sulfonyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 6460117
4-chloro-N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 25340624
US9963434, Table 12.6
CID 117977575
5-(3-chloro-4-fluorobenzenesulfon-amidomethyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 117977634
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118007926
US11236046, Example 81
CID 118007947
US11236046, Example 9
CID 118007979
US11236046, Example 95
CID 118008049
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118008052

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide (CID 118019999) is (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)c(Cl)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The InChIKey is CHDKRJYZZMKRTE-SZNDQCEHSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3S/c1-14-8-21(33(13-14)37(35,36)18-5-3-16(26)4-6-18)23(34)32-11-17-9-19(20(25)12-30-17)15-2-7-22(31-10-15)24(27,28)29/h2-7,9-10,12,14,21H,8,11,13H2,1H3,(H,32,34)/t14-,21+/m1/s1.
What are the key properties of (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide has a molecular weight of 556.97 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).