(2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide

C28H34F3N7O3 — CID 70863740

About (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide

(2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide (PubChem CID 70863740) has the molecular formula C28H34F3N7O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
• PubChem CID: 70863740
• Molecular Formula: C28H34F3N7O3
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.27
• IUPAC Name: (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide
• SMILES: CN1C[C@H](F)C[C@H]1C(=O)NC1CCC(Oc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C28H34F3N7O3/c1-36-16-17(29)14-22(36)27(39)32-18-6-8-19(9-7-18)41-24-15-23(34-28(35-24)37-10-12-40-13-11-37)38-21-5-3-2-4-20(21)33-26(38)25(30)31/h2-5,15,17-19,22,25H,6-14,16H2,1H3,(H,32,39)/t17-,18?,19?,22+/m1/s1
• InChIKey: VOFTVKMRDXEGMP-SQOVAUKPSA-N
• XLogP: 3.44
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide (CID 70863740) is (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide is CN1C[C@H](F)C[C@H]1C(=O)NC1CCC(Oc2cc(-n3c(C(F)F)nc4ccccc43)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide?

The InChIKey is VOFTVKMRDXEGMP-SQOVAUKPSA-N. The full InChI is InChI=1S/C28H34F3N7O3/c1-36-16-17(29)14-22(36)27(39)32-18-6-8-19(9-7-18)41-24-15-23(34-28(35-24)37-10-12-40-13-11-37)38-21-5-3-2-4-20(21)33-26(38)25(30)31/h2-5,15,17-19,22,25H,6-14,16H2,1H3,(H,32,39)/t17-,18?,19?,22+/m1/s1.

What are the key properties of (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide?

(2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide has a molecular weight of 573.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[4-[6-[2-(difluoromethyl)benzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]oxycyclohexyl]-4-fluoro-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70863740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).