4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide

C31H37FN6O4S — CID 59437074

IUPAC4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCCN(C)c1ccc(C(=O)Nc2n[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc23)c(NC2CCOCC2)c1
InChIInChI=1S/C31H37FN6O4S/c1-37(2)14-5-15-38(3)23-8-10-26(29(19-23)33-22-12-16-42-17-13-22)31(39)34-30-27-20-25(9-11-28(27)35-36-30)43(40,41)24-7-4-6-21(32)18-24/h4,6-11,18-20,22,33H,5,12-17H2,1-3H3,(H2,34,35,36,39)
InChIKeyGYTIMZUBXRQHJP-UHFFFAOYSA-N
MW608.74 g/mol
LogP4.77
Rot. Bonds11

About 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide

4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide (PubChem CID 59437074) has the molecular formula C31H37FN6O4S and a molecular weight of 608.74 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide
PubChem CID59437074
Molecular FormulaC31H37FN6O4S
Molecular Weight608.74 g/mol
Exact Mass608.26
IUPAC Name4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide
SMILESCN(C)CCCN(C)c1ccc(C(=O)Nc2n[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc23)c(NC2CCOCC2)c1
InChIInChI=1S/C31H37FN6O4S/c1-37(2)14-5-15-38(3)23-8-10-26(29(19-23)33-22-12-16-42-17-13-22)31(39)34-30-27-20-25(9-11-28(27)35-36-30)43(40,41)24-7-4-6-21(32)18-24/h4,6-11,18-20,22,33H,5,12-17H2,1-3H3,(H2,34,35,36,39)
InChIKeyGYTIMZUBXRQHJP-UHFFFAOYSA-N
XLogP4.77
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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N-(5-(5-fluoro-2-methylbenzyl)-1H-indazol-3-yl)-4-(4-methylpiperazin-1-yl)-2-(tetrahydro-2H-pyran-4-ylamino)benzamide
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N-[5-(3,5-difluorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-[[(2R)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
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N-[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-4-(dimethylamino)-2-(oxan-4-ylamino)benzamide
CID 16665526
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide?
The IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide (CID 59437074) is 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide is CN(C)CCCN(C)c1ccc(C(=O)Nc2n[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc23)c(NC2CCOCC2)c1.
What is the InChIKey of 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide?
The InChIKey is GYTIMZUBXRQHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O4S/c1-37(2)14-5-15-38(3)23-8-10-26(29(19-23)33-22-12-16-42-17-13-22)31(39)34-30-27-20-25(9-11-28(27)35-36-30)43(40,41)24-7-4-6-21(32)18-24/h4,6-11,18-20,22,33H,5,12-17H2,1-3H3,(H2,34,35,36,39).
What are the key properties of 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide?
4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide has a molecular weight of 608.74 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl-methylamino]-N-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 59437074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).