N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide

C26H26ClF2N5O3 — CID 118378402

About N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide

N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide (PubChem CID 118378402) has the molecular formula C26H26ClF2N5O3 and a molecular weight of 529.98 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
• PubChem CID: 118378402
• Molecular Formula: C26H26ClF2N5O3
• Molecular Weight: 529.98 g/mol
• Exact Mass: 529.17
• IUPAC Name: N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
• SMILES: COc1cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)cc(Cl)n1
• InChI: InChI=1S/C26H26ClF2N5O3/c1-15-30-14-19(26(36)31-13-16-10-22(27)33-23(11-16)37-2)25(32-15)17-6-8-34(9-7-17)24(35)12-18-20(28)4-3-5-21(18)29/h3-5,10-11,14,17H,6-9,12-13H2,1-2H3,(H,31,36)
• InChIKey: PHLIGKRHALYLIA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 97.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.98
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide?

The IUPAC name of N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide (CID 118378402) is N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide?

The canonical SMILES for N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide is COc1cc(CNC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)cc(Cl)n1.

What is the InChIKey of N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide?

The InChIKey is PHLIGKRHALYLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O3/c1-15-30-14-19(26(36)31-13-16-10-22(27)33-23(11-16)37-2)25(32-15)17-6-8-34(9-7-17)24(35)12-18-20(28)4-3-5-21(18)29/h3-5,10-11,14,17H,6-9,12-13H2,1-2H3,(H,31,36).

What are the key properties of N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide?

N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 529.98 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 118378402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).