3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile

C25H21ClF3N5O — CID 138624275

About 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile

3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile (PubChem CID 138624275) has the molecular formula C25H21ClF3N5O and a molecular weight of 499.92 g/mol. Its IUPAC name is 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile
• PubChem CID: 138624275
• Molecular Formula: C25H21ClF3N5O
• Molecular Weight: 499.92 g/mol
• Exact Mass: 499.14
• IUPAC Name: 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2cc(C#N)ccc2-c2ccc(F)cc2)C1CNc1ncc(Cl)cn1
• InChI: InChI=1S/C25H21ClF3N5O/c1-15-9-25(28,29)14-34(22(15)13-33-24-31-11-18(26)12-32-24)23(35)21-8-16(10-30)2-7-20(21)17-3-5-19(27)6-4-17/h2-8,11-12,15,22H,9,13-14H2,1H3,(H,31,32,33)/t15-,22?/m1/s1
• InChIKey: IZZRBFYRQSSHJR-JGHKVMFLSA-N
• XLogP: 5.41
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.92
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile?

The IUPAC name of 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile (CID 138624275) is 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile.

What is the SMILES notation for 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile?

The canonical SMILES for 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile is C[C@@H]1CC(F)(F)CN(C(=O)c2cc(C#N)ccc2-c2ccc(F)cc2)C1CNc1ncc(Cl)cn1.

What is the InChIKey of 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile?

The InChIKey is IZZRBFYRQSSHJR-JGHKVMFLSA-N. The full InChI is InChI=1S/C25H21ClF3N5O/c1-15-9-25(28,29)14-34(22(15)13-33-24-31-11-18(26)12-32-24)23(35)21-8-16(10-30)2-7-20(21)17-3-5-19(27)6-4-17/h2-8,11-12,15,22H,9,13-14H2,1H3,(H,31,32,33)/t15-,22?/m1/s1.

What are the key properties of 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile?

3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile has a molecular weight of 499.92 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carbonyl]-4-(4-fluorophenyl)benzonitrile is sourced from PubChem (CID 138624275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).