N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide

C26H29F2N9O2 — CID 134454059

About N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide

N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 134454059) has the molecular formula C26H29F2N9O2 and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
• PubChem CID: 134454059
• Molecular Formula: C26H29F2N9O2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide
• SMILES: CN1CCN(C2CCC(n3cc(NC(=O)c4coc(-c5cn[nH]c5)n4)c(-c4nc(F)ccc4F)n3)CC2)CC1
• InChI: InChI=1S/C26H29F2N9O2/c1-35-8-10-36(11-9-35)17-2-4-18(5-3-17)37-14-20(24(34-37)23-19(27)6-7-22(28)33-23)31-25(38)21-15-39-26(32-21)16-12-29-30-13-16/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H,29,30)(H,31,38)
• InChIKey: IXHUNCXEZAUSPO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 121.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide (CID 134454059) is N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is CN1CCN(C2CCC(n3cc(NC(=O)c4coc(-c5cn[nH]c5)n4)c(-c4nc(F)ccc4F)n3)CC2)CC1.

What is the InChIKey of N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?

The InChIKey is IXHUNCXEZAUSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O2/c1-35-8-10-36(11-9-35)17-2-4-18(5-3-17)37-14-20(24(34-37)23-19(27)6-7-22(28)33-23)31-25(38)21-15-39-26(32-21)16-12-29-30-13-16/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H,29,30)(H,31,38).

What are the key properties of N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide?

N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 134454059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).