N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide

C27H26F4N4O — CID 170179200

About N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide

N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 170179200) has the molecular formula C27H26F4N4O and a molecular weight of 498.52 g/mol. Its IUPAC name is N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 170179200
• Molecular Formula: C27H26F4N4O
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.20
• IUPAC Name: N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(C)c1ncc(C(=O)Nc2c(-c3cc(F)ccc3F)ccnc2C2=CCC(F)(F)CC2(C)C)cn1
• InChI: InChI=1S/C27H26F4N4O/c1-15(2)24-33-12-16(13-34-24)25(36)35-22-18(19-11-17(28)5-6-21(19)29)8-10-32-23(22)20-7-9-27(30,31)14-26(20,3)4/h5-8,10-13,15H,9,14H2,1-4H3,(H,35,36)
• InChIKey: SEIZXROZTAKDCW-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide (CID 170179200) is N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide is CC(C)c1ncc(C(=O)Nc2c(-c3cc(F)ccc3F)ccnc2C2=CCC(F)(F)CC2(C)C)cn1.

What is the InChIKey of N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is SEIZXROZTAKDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O/c1-15(2)24-33-12-16(13-34-24)25(36)35-22-18(19-11-17(28)5-6-21(19)29)8-10-32-23(22)20-7-9-27(30,31)14-26(20,3)4/h5-8,10-13,15H,9,14H2,1-4H3,(H,35,36).

What are the key properties of N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide?

N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-difluoro-6,6-dimethylcyclohexen-1-yl)-4-(2,5-difluorophenyl)-3-pyridinyl]-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 170179200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).