N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide

C30H34FN7O3S — CID 172780075

IUPACN-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide
SMILESCN1CCN(n2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C(NC(=O)c2ccccc2NCN2CCCC2)C1
InChIInChI=1S/C30H34FN7O3S/c1-35-15-16-37(29(20-35)34-30(39)26-9-2-3-10-27(26)32-21-36-13-4-5-14-36)38-28-12-11-25(17-22(28)19-33-38)42(40,41)24-8-6-7-23(31)18-24/h2-3,6-12,17-19,29,32H,4-5,13-16,20-21H2,1H3,(H,34,39)
InChIKeyODFOZHXDVDXBBT-UHFFFAOYSA-N
MW591.71 g/mol
LogP3.11
Rot. Bonds8

About N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide

N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide (PubChem CID 172780075) has the molecular formula C30H34FN7O3S and a molecular weight of 591.71 g/mol. Its IUPAC name is N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide
PubChem CID172780075
Molecular FormulaC30H34FN7O3S
Molecular Weight591.71 g/mol
Exact Mass591.24
IUPAC NameN-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide
SMILESCN1CCN(n2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C(NC(=O)c2ccccc2NCN2CCCC2)C1
InChIInChI=1S/C30H34FN7O3S/c1-35-15-16-37(29(20-35)34-30(39)26-9-2-3-10-27(26)32-21-36-13-4-5-14-36)38-28-12-11-25(17-22(28)19-33-38)42(40,41)24-8-6-7-23(31)18-24/h2-3,6-12,17-19,29,32H,4-5,13-16,20-21H2,1H3,(H,34,39)
InChIKeyODFOZHXDVDXBBT-UHFFFAOYSA-N
XLogP3.11
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.71
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide?
The IUPAC name of N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide (CID 172780075) is N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide.
What is the SMILES notation for N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide?
The canonical SMILES for N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide is CN1CCN(n2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)C(NC(=O)c2ccccc2NCN2CCCC2)C1.
What is the InChIKey of N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide?
The InChIKey is ODFOZHXDVDXBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O3S/c1-35-15-16-37(29(20-35)34-30(39)26-9-2-3-10-27(26)32-21-36-13-4-5-14-36)38-28-12-11-25(17-22(28)19-33-38)42(40,41)24-8-6-7-23(31)18-24/h2-3,6-12,17-19,29,32H,4-5,13-16,20-21H2,1H3,(H,34,39).
What are the key properties of N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide?
N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide has a molecular weight of 591.71 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide is sourced from PubChem (CID 172780075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).