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

C21H17ClF5N5O3S — CID 118019530

IUPAC(2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17ClF5N5O3S/c22-19-12(10-31(30-19)15-3-6-18(28-9-15)21(25,26)27)8-29-20(33)17-7-14(24)11-32(17)36(34,35)16-4-1-13(23)2-5-16/h1-6,9-10,14,17H,7-8,11H2,(H,29,33)/t14-,17+/m1/s1
InChIKeyOCPANKWZNDYWSE-PBHICJAKSA-N
MW549.91 g/mol
LogP3.50
Rot. Bonds6

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

(2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019530) has the molecular formula C21H17ClF5N5O3S and a molecular weight of 549.91 g/mol. Its IUPAC name is (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019530
Molecular FormulaC21H17ClF5N5O3S
Molecular Weight549.91 g/mol
Exact Mass549.07
IUPAC Name(2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17ClF5N5O3S/c22-19-12(10-31(30-19)15-3-6-18(28-9-15)21(25,26)27)8-29-20(33)17-7-14(24)11-32(17)36(34,35)16-4-1-13(23)2-5-16/h1-6,9-10,14,17H,7-8,11H2,(H,29,33)/t14-,17+/m1/s1
InChIKeyOCPANKWZNDYWSE-PBHICJAKSA-N
XLogP3.50
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.91
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019530) is (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cn(-c2ccc(C(F)(F)F)nc2)nc1Cl)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OCPANKWZNDYWSE-PBHICJAKSA-N. The full InChI is InChI=1S/C21H17ClF5N5O3S/c22-19-12(10-31(30-19)15-3-6-18(28-9-15)21(25,26)27)8-29-20(33)17-7-14(24)11-32(17)36(34,35)16-4-1-13(23)2-5-16/h1-6,9-10,14,17H,7-8,11H2,(H,29,33)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 549.91 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).