N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide

C31H28FN7O4S — CID 172785203

IUPACN-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
SMILESCN1CCN(c2cccc(NC(=O)c3ccccn3)c2C(=O)Nn2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CC1
InChIInChI=1S/C31H28FN7O4S/c1-37-14-16-38(17-15-37)28-10-5-9-25(35-30(40)26-8-2-3-13-33-26)29(28)31(41)36-39-27-12-11-24(18-21(27)20-34-39)44(42,43)23-7-4-6-22(32)19-23/h2-13,18-20H,14-17H2,1H3,(H,35,40)(H,36,41)
InChIKeyOUKLUMCYVAGJEF-UHFFFAOYSA-N
MW613.68 g/mol
LogP3.79
Rot. Bonds7

About N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide

N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide (PubChem CID 172785203) has the molecular formula C31H28FN7O4S and a molecular weight of 613.68 g/mol. Its IUPAC name is N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
PubChem CID172785203
Molecular FormulaC31H28FN7O4S
Molecular Weight613.68 g/mol
Exact Mass613.19
IUPAC NameN-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide
SMILESCN1CCN(c2cccc(NC(=O)c3ccccn3)c2C(=O)Nn2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CC1
InChIInChI=1S/C31H28FN7O4S/c1-37-14-16-38(17-15-37)28-10-5-9-25(35-30(40)26-8-2-3-13-33-26)29(28)31(41)36-39-27-12-11-24(18-21(27)20-34-39)44(42,43)23-7-4-6-22(32)19-23/h2-13,18-20H,14-17H2,1H3,(H,35,40)(H,36,41)
InChIKeyOUKLUMCYVAGJEF-UHFFFAOYSA-N
XLogP3.79
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.68
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172705312
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
CID 172808543
N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-2-carboxamide
CID 94816152
2-amino-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172791698
N-[5-(3-fluorophenyl)sulfonyl-1-tritylindazol-3-yl]-3-(4-methylpiperazin-1-yl)-2-nitrobenzamide
CID 174597709
N-[1-[5-(3-fluorophenyl)sulfonylindazol-1-yl]-4-methylpiperazin-2-yl]-2-(pyrrolidin-1-ylmethylamino)benzamide
CID 172780075
4-(3-fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)quinoline
CID 71587769
2-(cyclohexylamino)-N-[5-[(3,5-difluorophenyl)methyl]indazol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 172718296
N-(2,4-difluorophenyl)-6-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 84574184
3-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]pyridine-4-carboxamide
CID 172806374
N-[2-(3-fluorophenyl)sulfonyl-5-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18508923
2-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[methyl(2-piperidin-1-ylethyl)amino]benzamide
CID 172710331

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide (CID 172785203) is N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide is CN1CCN(c2cccc(NC(=O)c3ccccn3)c2C(=O)Nn2ncc3cc(S(=O)(=O)c4cccc(F)c4)ccc32)CC1.
What is the InChIKey of N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is OUKLUMCYVAGJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O4S/c1-37-14-16-38(17-15-37)28-10-5-9-25(35-30(40)26-8-2-3-13-33-26)29(28)31(41)36-39-27-12-11-24(18-21(27)20-34-39)44(42,43)23-7-4-6-22(32)19-23/h2-13,18-20H,14-17H2,1H3,(H,35,40)(H,36,41).
What are the key properties of N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide?
N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 613.68 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(3-fluorophenyl)sulfonylindazol-1-yl]carbamoyl]-3-(4-methylpiperazin-1-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 172785203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).