N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide

C28H30F4N4O2 — CID 176888777

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 176888777) has the molecular formula C28H30F4N4O2 and a molecular weight of 530.57 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide
• PubChem CID: 176888777
• Molecular Formula: C28H30F4N4O2
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.23
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide
• SMILES: C[C@@H](NC(=O)c1cc(-c2ccn(C)c(=O)c2)c(F)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C28H30F4N4O2/c1-16(19-5-4-6-20(26(19)30)27(31)32)33-28(38)22-14-21(17-7-12-36(3)25(37)13-17)23(29)15-24(22)34-18-8-10-35(2)11-9-18/h4-7,12-16,18,27,34H,8-11H2,1-3H3,(H,33,38)/t16-/m1/s1
• InChIKey: QCWSFUSNUTUAAS-MRXNPFEDSA-N
• XLogP: 5.27
• TPSA: 66.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide (CID 176888777) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide is C[C@@H](NC(=O)c1cc(-c2ccn(C)c(=O)c2)c(F)cc1NC1CCN(C)CC1)c1cccc(C(F)F)c1F.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide?

The InChIKey is QCWSFUSNUTUAAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H30F4N4O2/c1-16(19-5-4-6-20(26(19)30)27(31)32)33-28(38)22-14-21(17-7-12-36(3)25(37)13-17)23(29)15-24(22)34-18-8-10-35(2)11-9-18/h4-7,12-16,18,27,34H,8-11H2,1-3H3,(H,33,38)/t16-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 530.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-2-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 176888777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).