2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile

C23H27F2N5O — CID 174049608

About 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile

2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile (PubChem CID 174049608) has the molecular formula C23H27F2N5O and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile
• PubChem CID: 174049608
• Molecular Formula: C23H27F2N5O
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.22
• IUPAC Name: 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile
• SMILES: Cc1ccc(Nc2cc(C#N)ccn2)nc1C(=O)N1CC(F)(F)CC[C@H]1CCC(C)C
• InChI: InChI=1S/C23H27F2N5O/c1-15(2)4-6-18-8-10-23(24,25)14-30(18)22(31)21-16(3)5-7-19(29-21)28-20-12-17(13-26)9-11-27-20/h5,7,9,11-12,15,18H,4,6,8,10,14H2,1-3H3,(H,27,28,29)/t18-/m1/s1
• InChIKey: LTHXAZCFHLSGJC-GOSISDBHSA-N
• XLogP: 5.08
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile?

The IUPAC name of 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile (CID 174049608) is 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile?

The canonical SMILES for 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile is Cc1ccc(Nc2cc(C#N)ccn2)nc1C(=O)N1CC(F)(F)CC[C@H]1CCC(C)C.

What is the InChIKey of 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile?

The InChIKey is LTHXAZCFHLSGJC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27F2N5O/c1-15(2)4-6-18-8-10-23(24,25)14-30(18)22(31)21-16(3)5-7-19(29-21)28-20-12-17(13-26)9-11-27-20/h5,7,9,11-12,15,18H,4,6,8,10,14H2,1-3H3,(H,27,28,29)/t18-/m1/s1.

What are the key properties of 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile?

2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile has a molecular weight of 427.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2R)-5,5-difluoro-2-(3-methylbutyl)piperidine-1-carbonyl]-5-methyl-2-pyridinyl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 174049608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).