(2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C27H24F7N5O3S — CID 145136406

About (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

(2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 145136406) has the molecular formula C27H24F7N5O3S and a molecular weight of 631.57 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 145136406
• Molecular Formula: C27H24F7N5O3S
• Molecular Weight: 631.57 g/mol
• Exact Mass: 631.15
• IUPAC Name: (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(C3CC3)c2C(F)F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H24F7N5O3S/c1-13-19(29)9-21(39(13)43(41,42)18-6-4-17(28)5-7-18)25(40)35-10-15-8-20(16-11-36-26(37-12-16)27(32,33)34)38-23(14-2-3-14)22(15)24(30)31/h4-8,11-14,19,21,24H,2-3,9-10H2,1H3,(H,35,40)/t13-,19+,21-/m0/s1
• InChIKey: RKABPPCSDWEWHC-NQZBTDCJSA-N
• XLogP: 5.32
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 145136406) is (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(C3CC3)c2C(F)F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The InChIKey is RKABPPCSDWEWHC-NQZBTDCJSA-N. The full InChI is InChI=1S/C27H24F7N5O3S/c1-13-19(29)9-21(39(13)43(41,42)18-6-4-17(28)5-7-18)25(40)35-10-15-8-20(16-11-36-26(37-12-16)27(32,33)34)38-23(14-2-3-14)22(15)24(30)31/h4-8,11-14,19,21,24H,2-3,9-10H2,1H3,(H,35,40)/t13-,19+,21-/m0/s1.

What are the key properties of (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

(2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 631.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-N-[[2-cyclopropyl-3-(difluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145136406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).