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

C24H22F5N5O3S — CID 118019587

IUPAC(2S,4R)-N-[[3-cyclopropyl-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)nc1C1CC1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22F5N5O3S/c25-16-3-6-19(7-4-16)38(36,37)34-13-17(26)9-20(34)23(35)31-10-15-12-33(32-22(15)14-1-2-14)18-5-8-21(30-11-18)24(27,28)29/h3-8,11-12,14,17,20H,1-2,9-10,13H2,(H,31,35)/t17-,20+/m1/s1
InChIKeyOSASTMYQPFYXAS-XLIONFOSSA-N
MW555.53 g/mol
LogP3.72
Rot. Bonds7

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

(2S,4R)-N-[[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019587) has the molecular formula C24H22F5N5O3S and a molecular weight of 555.53 g/mol. Its IUPAC name is (2S,4R)-N-[[3-cyclopropyl-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-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118019587
Molecular FormulaC24H22F5N5O3S
Molecular Weight555.53 g/mol
Exact Mass555.14
IUPAC Name(2S,4R)-N-[[3-cyclopropyl-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)nc1C1CC1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H22F5N5O3S/c25-16-3-6-19(7-4-16)38(36,37)34-13-17(26)9-20(34)23(35)31-10-15-12-33(32-22(15)14-1-2-14)18-5-8-21(30-11-18)24(27,28)29/h3-8,11-12,14,17,20H,1-2,9-10,13H2,(H,31,35)/t17-,20+/m1/s1
InChIKeyOSASTMYQPFYXAS-XLIONFOSSA-N
XLogP3.72
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-N-[[3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019587) is (2S,4R)-N-[[3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)nc1C1CC1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-N-[[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OSASTMYQPFYXAS-XLIONFOSSA-N. The full InChI is InChI=1S/C24H22F5N5O3S/c25-16-3-6-19(7-4-16)38(36,37)34-13-17(26)9-20(34)23(35)31-10-15-12-33(32-22(15)14-1-2-14)18-5-8-21(30-11-18)24(27,28)29/h3-8,11-12,14,17,20H,1-2,9-10,13H2,(H,31,35)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-N-[[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[3-cyclopropyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).