N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide

C35H50FN7O4 — CID 155024626

About N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide

N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide (PubChem CID 155024626) has the molecular formula C35H50FN7O4 and a molecular weight of 651.83 g/mol. Its IUPAC name is N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide
• PubChem CID: 155024626
• Molecular Formula: C35H50FN7O4
• Molecular Weight: 651.83 g/mol
• Exact Mass: 651.39
• IUPAC Name: N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide
• SMILES: CCC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC2CC2)C2CCCCCC2)c(F)c1
• InChI: InChI=1S/C35H50FN7O4/c1-4-30(44)39-31(35(47)42-19-17-41(3)18-20-42)23(2)26-13-14-28(27(36)21-26)38-34(46)32(25-9-7-5-6-8-10-25)40-33(45)29-15-16-37-43(29)22-24-11-12-24/h13-16,21,23-25,31-32H,4-12,17-20,22H2,1-3H3,(H,38,46)(H,39,44)(H,40,45)
• InChIKey: ONHGRPKJQMKOGF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 128.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.83
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide (CID 155024626) is N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide is CCC(=O)NC(C(=O)N1CCN(C)CC1)C(C)c1ccc(NC(=O)C(NC(=O)c2ccnn2CC2CC2)C2CCCCCC2)c(F)c1.

What is the InChIKey of N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide?

The InChIKey is ONHGRPKJQMKOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50FN7O4/c1-4-30(44)39-31(35(47)42-19-17-41(3)18-20-42)23(2)26-13-14-28(27(36)21-26)38-34(46)32(25-9-7-5-6-8-10-25)40-33(45)29-15-16-37-43(29)22-24-11-12-24/h13-16,21,23-25,31-32H,4-12,17-20,22H2,1-3H3,(H,38,46)(H,39,44)(H,40,45).

What are the key properties of N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide?

N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide has a molecular weight of 651.83 g/mol, XLogP of 3.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 155024626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).