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

C27H25F5N6O3S — CID 145136692

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

(2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 145136692) has the molecular formula C27H25F5N6O3S and a molecular weight of 608.59 g/mol. Its IUPAC name is (2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 145136692
• Molecular Formula: C27H25F5N6O3S
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.16
• IUPAC Name: (2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)nc(C3CC3)c2C#N)N1S(=O)(=O)c1ccc(F)cc1.[H][H]
• InChI: InChI=1S/C27H23F5N6O3S.H2/c1-14-21(29)9-23(38(14)42(40,41)19-6-4-18(28)5-7-19)25(39)34-11-16-8-22(37-24(15-2-3-15)20(16)10-33)17-12-35-26(36-13-17)27(30,31)32;/h4-8,12-15,21,23H,2-3,9,11H2,1H3,(H,34,39);1H/t14-,21+,23-;/m0./s1
• InChIKey: FVSJWICSOWPKTK-QOJCBIRGSA-N
• XLogP: 4.50
• 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	608.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen (CID 145136692) is (2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen.

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

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

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

The InChIKey is FVSJWICSOWPKTK-QOJCBIRGSA-N. The full InChI is InChI=1S/C27H23F5N6O3S.H2/c1-14-21(29)9-23(38(14)42(40,41)19-6-4-18(28)5-7-19)25(39)34-11-16-8-22(37-24(15-2-3-15)20(16)10-33)17-12-35-26(36-13-17)27(30,31)32;/h4-8,12-15,21,23H,2-3,9,11H2,1H3,(H,34,39);1H/t14-,21+,23-;/m0./s1.

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

(2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 608.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5S)-N-[[3-cyano-2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 145136692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).