N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C₃₈H₅₃FN₁₀O₄ — CID 155024588

About N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 155024588) has the molecular formula C₃₈H₅₃FN₁₀O₄ and a molecular weight of 732.91 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• PubChem CID: 155024588
• Molecular Formula: C₃₈H₅₃FN₁₀O₄
• Molecular Weight: 732.91 g/mol
• Exact Mass: 732.42
• IUPAC Name: N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
• SMILES: CCn1nccc1C(=O)NC(C(=O)Nc1ccc(CC(NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
• InChI: InChI=1S/C38H53FN10O4/c1-4-48-32(12-16-40-48)35(50)44-34(27-8-6-5-7-9-27)37(52)42-30-11-10-26(24-29(30)39)25-31(38(53)47-22-20-46(3)21-23-47)43-36(51)33-13-17-41-49(33)28-14-18-45(2)19-15-28/h10-13,16-17,24,27-28,31,34H,4-9,14-15,18-23,25H2,1-3H3,(H,42,52)(H,43,51)(H,44,50)
• InChIKey: KCXDPFNDWXJGQS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 149.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.91
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The IUPAC name of N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 155024588) is N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

What is the SMILES notation for N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The canonical SMILES for N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NC(C(=O)Nc1ccc(CC(NC(=O)c2ccnn2C2CCN(C)CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.

What is the InChIKey of N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

The InChIKey is KCXDPFNDWXJGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53FN10O4/c1-4-48-32(12-16-40-48)35(50)44-34(27-8-6-5-7-9-27)37(52)42-30-11-10-26(24-29(30)39)25-31(38(53)47-22-20-46(3)21-23-47)43-36(51)33-13-17-41-49(33)28-14-18-45(2)19-15-28/h10-13,16-17,24,27-28,31,34H,4-9,14-15,18-23,25H2,1-3H3,(H,42,52)(H,43,51)(H,44,50).

What are the key properties of N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?

N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 732.91 g/mol, XLogP of 2.94, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclohexyl-2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)-2-[[2-(1-methylpiperidin-4-yl)pyrazole-3-carbonyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 155024588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155024588 — identifiers, structure, computed properties (public domain)

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