(1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate

C31H30FN7O5S — CID 90269250

About (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate

(1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate (PubChem CID 90269250) has the molecular formula C31H30FN7O5S and a molecular weight of 631.69 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate
• PubChem CID: 90269250
• Molecular Formula: C31H30FN7O5S
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.20
• IUPAC Name: (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC(=O)Oc3cccn3C)c2)CC1
• InChI: InChI=1S/C31H30FN7O5S/c1-37-13-15-39(16-14-37)21-8-10-24(27(18-21)33-31(41)44-28-7-4-12-38(28)2)30(40)34-29-25-19-23(9-11-26(25)35-36-29)45(42,43)22-6-3-5-20(32)17-22/h3-12,17-19H,13-16H2,1-2H3,(H,33,41)(H2,34,35,36,40)
• InChIKey: BICVKEIZROAFTH-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 141.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate?

The IUPAC name of (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate (CID 90269250) is (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate.

What is the SMILES notation for (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate?

The canonical SMILES for (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(S(=O)(=O)c5cccc(F)c5)cc34)c(NC(=O)Oc3cccn3C)c2)CC1.

What is the InChIKey of (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate?

The InChIKey is BICVKEIZROAFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O5S/c1-37-13-15-39(16-14-37)21-8-10-24(27(18-21)33-31(41)44-28-7-4-12-38(28)2)30(40)34-29-25-19-23(9-11-26(25)35-36-29)45(42,43)22-6-3-5-20(32)17-22/h3-12,17-19H,13-16H2,1-2H3,(H,33,41)(H2,34,35,36,40).

What are the key properties of (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate?

(1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 631.69 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrrol-2-yl) N-[2-[[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]carbamoyl]-5-(4-methylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 90269250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).