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

C26H29F2N9O2 — CID 140866130

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

2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 140866130) has the molecular formula C26H29F2N9O2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 140866130
• Molecular Formula: C26H29F2N9O2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.24
• IUPAC Name: 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: CN1CCN(C2CCC(n3cc(-n4cc(-c5nc(C(N)=O)co5)cn4)c(-c4nc(F)ccc4F)n3)CC2)CC1
• InChI: InChI=1S/C26H29F2N9O2/c1-34-8-10-35(11-9-34)17-2-4-18(5-3-17)36-14-21(24(33-36)23-19(27)6-7-22(28)32-23)37-13-16(12-30-37)26-31-20(15-39-26)25(29)38/h6-7,12-15,17-18H,2-5,8-11H2,1H3,(H2,29,38)
• InChIKey: YAHAFPIZAMZDNA-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 140866130) is 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN1CCN(C2CCC(n3cc(-n4cc(-c5nc(C(N)=O)co5)cn4)c(-c4nc(F)ccc4F)n3)CC2)CC1.

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

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

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

2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3,6-difluoro-2-pyridinyl)-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazol-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 140866130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).