(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide

C23H22F5N5O4S — CID 118019796

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22F5N5O4S/c1-22(9-16(25)13-33(22)38(35,36)18-6-3-15(24)4-7-18)21(34)30-10-14-12-32(31-20(14)37-2)17-5-8-19(29-11-17)23(26,27)28/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,30,34)/t16-,22+/m1/s1
InChIKeyDCVSFXIYOAFCQQ-ZHRRBRCNSA-N
MW559.52 g/mol
LogP3.24
Rot. Bonds7

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 118019796) has the molecular formula C23H22F5N5O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide
PubChem CID118019796
Molecular FormulaC23H22F5N5O4S
Molecular Weight559.52 g/mol
Exact Mass559.13
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H22F5N5O4S/c1-22(9-16(25)13-33(22)38(35,36)18-6-3-15(24)4-7-18)21(34)30-10-14-12-32(31-20(14)37-2)17-5-8-19(29-11-17)23(26,27)28/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,30,34)/t16-,22+/m1/s1
InChIKeyDCVSFXIYOAFCQQ-ZHRRBRCNSA-N
XLogP3.24
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide (CID 118019796) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)[C@]1(C)C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is DCVSFXIYOAFCQQ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H22F5N5O4S/c1-22(9-16(25)13-33(22)38(35,36)18-6-3-15(24)4-7-18)21(34)30-10-14-12-32(31-20(14)37-2)17-5-8-19(29-11-17)23(26,27)28/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,30,34)/t16-,22+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 559.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).