N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

C30H39F4N7O4 — CID 164608155

About N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide

N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 164608155) has the molecular formula C30H39F4N7O4 and a molecular weight of 637.68 g/mol. Its IUPAC name is N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
• PubChem CID: 164608155
• Molecular Formula: C30H39F4N7O4
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.30
• IUPAC Name: N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide
• SMILES: COCCCN(C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C1
• InChI: InChI=1S/C30H39F4N7O4/c1-39(5-3-9-44-2)20-4-6-41(18-20)26-14-24(31)21(19-15-36-29(37-16-19)40-7-10-45-11-8-40)12-25(26)38-28(43)22-17-35-27(42)13-23(22)30(32,33)34/h12,14-16,20,22-23H,3-11,13,17-18H2,1-2H3,(H,35,42)(H,38,43)
• InChIKey: HDWBZNOQKAQTOB-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?

The IUPAC name of N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide (CID 164608155) is N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is COCCCN(C)C1CCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)C2CNC(=O)CC2C(F)(F)F)C1.

What is the InChIKey of N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?

The InChIKey is HDWBZNOQKAQTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F4N7O4/c1-39(5-3-9-44-2)20-4-6-41(18-20)26-14-24(31)21(19-15-36-29(37-16-19)40-7-10-45-11-8-40)12-25(26)38-28(43)22-17-35-27(42)13-23(22)30(32,33)34/h12,14-16,20,22-23H,3-11,13,17-18H2,1-2H3,(H,35,42)(H,38,43).

What are the key properties of N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide?

N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 637.68 g/mol, XLogP of 2.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-2-[3-[3-methoxypropyl(methyl)amino]pyrrolidin-1-yl]-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-oxo-4-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 164608155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).