1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide

C29H28F2N8O — CID 89463119

About 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide (PubChem CID 89463119) has the molecular formula C29H28F2N8O and a molecular weight of 542.59 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide
• PubChem CID: 89463119
• Molecular Formula: C29H28F2N8O
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.24
• IUPAC Name: 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide
• SMILES: Cc1cnc(F)c(CN2CCC(CC#N)(n3cc(C(N)=O)c(N(c4ccccc4)c4ccnc(F)c4)n3)CC2)c1
• InChI: InChI=1S/C29H28F2N8O/c1-20-15-21(26(31)35-17-20)18-37-13-9-29(8-11-32,10-14-37)38-19-24(27(33)40)28(36-38)39(22-5-3-2-4-6-22)23-7-12-34-25(30)16-23/h2-7,12,15-17,19H,8-10,13-14,18H2,1H3,(H2,33,40)
• InChIKey: XWAPXVQATYIWPT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 116.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide?

The IUPAC name of 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide (CID 89463119) is 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide?

The canonical SMILES for 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide is Cc1cnc(F)c(CN2CCC(CC#N)(n3cc(C(N)=O)c(N(c4ccccc4)c4ccnc(F)c4)n3)CC2)c1.

What is the InChIKey of 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide?

The InChIKey is XWAPXVQATYIWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O/c1-20-15-21(26(31)35-17-20)18-37-13-9-29(8-11-32,10-14-37)38-19-24(27(33)40)28(36-38)39(22-5-3-2-4-6-22)23-7-12-34-25(30)16-23/h2-7,12,15-17,19H,8-10,13-14,18H2,1H3,(H2,33,40).

What are the key properties of 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide?

1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-1-[(2-fluoro-5-methyl-3-pyridinyl)methyl]piperidin-4-yl]-3-(N-(2-fluoro-4-pyridinyl)anilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89463119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).