2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C30H30F2N6O4S — CID 66736843

About 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 66736843) has the molecular formula C30H30F2N6O4S and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 66736843
• Molecular Formula: C30H30F2N6O4S
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC(=O)C3CCC3)c2)CC1
• InChI: InChI=1S/C30H30F2N6O4S/c1-37-9-11-38(12-10-37)21-5-7-24(27(16-21)33-29(39)18-3-2-4-18)30(40)34-28-25-17-22(6-8-26(25)35-36-28)43(41,42)23-14-19(31)13-20(32)15-23/h5-8,13-18H,2-4,9-12H2,1H3,(H,33,39)(H2,34,35,36,40)
• InChIKey: OPRRZFZNOMRDRP-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 127.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 66736843) is 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cc(F)cc(F)c5)cc34)c(NC(=O)C3CCC3)c2)CC1.

What is the InChIKey of 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is OPRRZFZNOMRDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N6O4S/c1-37-9-11-38(12-10-37)21-5-7-24(27(16-21)33-29(39)18-3-2-4-18)30(40)34-28-25-17-22(6-8-26(25)35-36-28)43(41,42)23-14-19(31)13-20(32)15-23/h5-8,13-18H,2-4,9-12H2,1H3,(H,33,39)(H2,34,35,36,40).

What are the key properties of 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 608.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutanecarbonylamino)-N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 66736843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).