(4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone

C29H27F3N6O — CID 171743630

About (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone

(4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone (PubChem CID 171743630) has the molecular formula C29H27F3N6O and a molecular weight of 532.57 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone
• PubChem CID: 171743630
• Molecular Formula: C29H27F3N6O
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.22
• IUPAC Name: (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone
• SMILES: O=C(c1cc(CN[C@@H]2C[C@H]2c2ccc(F)cc2)nc(-c2ccc(-n3cccn3)cc2)n1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C29H27F3N6O/c30-21-6-2-19(3-7-21)24-17-25(24)33-18-22-16-26(28(39)37-14-10-29(31,32)11-15-37)36-27(35-22)20-4-8-23(9-5-20)38-13-1-12-34-38/h1-9,12-13,16,24-25,33H,10-11,14-15,17-18H2/t24-,25+/m0/s1
• InChIKey: OMXHWXRBTNLINY-LOSJGSFVSA-N
• XLogP: 4.99
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone?

The IUPAC name of (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone (CID 171743630) is (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone.

What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone?

The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone is O=C(c1cc(CN[C@@H]2C[C@H]2c2ccc(F)cc2)nc(-c2ccc(-n3cccn3)cc2)n1)N1CCC(F)(F)CC1.

What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone?

The InChIKey is OMXHWXRBTNLINY-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H27F3N6O/c30-21-6-2-19(3-7-21)24-17-25(24)33-18-22-16-26(28(39)37-14-10-29(31,32)11-15-37)36-27(35-22)20-4-8-23(9-5-20)38-13-1-12-34-38/h1-9,12-13,16,24-25,33H,10-11,14-15,17-18H2/t24-,25+/m0/s1.

What are the key properties of (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone?

(4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone has a molecular weight of 532.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluoropiperidin-1-yl)-[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-pyrazol-1-ylphenyl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 171743630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).