N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C28H30F5N7O3 — CID 152619224

About N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 152619224) has the molecular formula C28H30F5N7O3 and a molecular weight of 607.58 g/mol. Its IUPAC name is N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 152619224
• Molecular Formula: C28H30F5N7O3
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.23
• IUPAC Name: N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CN(C)[C@@H]1CN(c2c(NC(=O)c3cn(C)c(=O)cc3C(F)(F)F)ccc(F)c2-c2cnc(N3CCOCC3)nc2)C[C@H]1F
• InChI: InChI=1S/C28H30F5N7O3/c1-37(2)22-15-40(14-20(22)30)25-21(36-26(42)17-13-38(3)23(41)10-18(17)28(31,32)33)5-4-19(29)24(25)16-11-34-27(35-12-16)39-6-8-43-9-7-39/h4-5,10-13,20,22H,6-9,14-15H2,1-3H3,(H,36,42)/t20-,22-/m1/s1
• InChIKey: ZBEAQLRZJRSQAZ-IFMALSPDSA-N
• XLogP: 3.18
• TPSA: 95.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 152619224) is N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CN(C)[C@@H]1CN(c2c(NC(=O)c3cn(C)c(=O)cc3C(F)(F)F)ccc(F)c2-c2cnc(N3CCOCC3)nc2)C[C@H]1F.

What is the InChIKey of N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is ZBEAQLRZJRSQAZ-IFMALSPDSA-N. The full InChI is InChI=1S/C28H30F5N7O3/c1-37(2)22-15-40(14-20(22)30)25-21(36-26(42)17-13-38(3)23(41)10-18(17)28(31,32)33)5-4-19(29)24(25)16-11-34-27(35-12-16)39-6-8-43-9-7-39/h4-5,10-13,20,22H,6-9,14-15H2,1-3H3,(H,36,42)/t20-,22-/m1/s1.

What are the key properties of N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 607.58 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 152619224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).