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

C28H26F4N6O3S — CID 139563881

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

(2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 139563881) has the molecular formula C28H26F4N6O3S and a molecular weight of 602.61 g/mol. Its IUPAC name is (2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 139563881
• Molecular Formula: C28H26F4N6O3S
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.17
• IUPAC Name: (2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• SMILES: Cc1cc(S(=O)(=O)N2[C@@H](C)CC[C@H]2C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(C#N)c(C3CC3)n2)ccc1F
• InChI: InChI=1S/C28H26F4N6O3S/c1-15-9-20(6-7-23(15)29)42(40,41)38-16(2)3-8-24(38)26(39)34-14-19-10-21(22(11-33)25(37-19)17-4-5-17)18-12-35-27(36-13-18)28(30,31)32/h6-7,9-10,12-13,16-17,24H,3-5,8,14H2,1-2H3,(H,34,39)/t16-,24-/m0/s1
• InChIKey: ZCPWGPRSBQSFAB-FYSMJZIKSA-N
• XLogP: 4.61
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 139563881) is (2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is Cc1cc(S(=O)(=O)N2[C@@H](C)CC[C@H]2C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)c(C#N)c(C3CC3)n2)ccc1F.

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

The InChIKey is ZCPWGPRSBQSFAB-FYSMJZIKSA-N. The full InChI is InChI=1S/C28H26F4N6O3S/c1-15-9-20(6-7-23(15)29)42(40,41)38-16(2)3-8-24(38)26(39)34-14-19-10-21(22(11-33)25(37-19)17-4-5-17)18-12-35-27(36-13-18)28(30,31)32/h6-7,9-10,12-13,16-17,24H,3-5,8,14H2,1-2H3,(H,34,39)/t16-,24-/m0/s1.

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

(2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 602.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[[5-cyano-6-cyclopropyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-1-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139563881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).