N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C24H27F3N4O3S — CID 143855775

IUPACN-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCS(=O)CCNC(=O)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2c(F)c(F)ccc12)C(C)(C)C
InChIInChI=1S/C24H27F3N4O3S/c1-24(2,3)21(23(33)28-11-12-35(4)34)29-22(32)19-16-9-10-17(26)18(27)20(16)31(30-19)13-14-5-7-15(25)8-6-14/h5-10,21H,11-13H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyGEJCVPUQTJWFNR-UHFFFAOYSA-N
MW508.57 g/mol
LogP3.14
Rot. Bonds8

About N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 143855775) has the molecular formula C24H27F3N4O3S and a molecular weight of 508.57 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID143855775
Molecular FormulaC24H27F3N4O3S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC NameN-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCS(=O)CCNC(=O)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2c(F)c(F)ccc12)C(C)(C)C
InChIInChI=1S/C24H27F3N4O3S/c1-24(2,3)21(23(33)28-11-12-35(4)34)29-22(32)19-16-9-10-17(26)18(27)20(16)31(30-19)13-14-5-7-15(25)8-6-14/h5-10,21H,11-13H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyGEJCVPUQTJWFNR-UHFFFAOYSA-N
XLogP3.14
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide
CID 143855922
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
CID 70969200
2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 66952405
N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124510
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546
1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 58124651
N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-5-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70969110
1-[(4-aminophenyl)methyl]-6-fluoro-N-[1-(hydroxymethoxymethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 89148559
N-[(2S)-1-(4,5-dihydro-1H-imidazol-2-ylmethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124257
N-[1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 70969164
N-[(2S)-1-[(1-carbamoylazetidin-3-yl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124536

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 143855775) is N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CS(=O)CCNC(=O)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2c(F)c(F)ccc12)C(C)(C)C.
What is the InChIKey of N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is GEJCVPUQTJWFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3S/c1-24(2,3)21(23(33)28-11-12-35(4)34)29-22(32)19-16-9-10-17(26)18(27)20(16)31(30-19)13-14-5-7-15(25)8-6-14/h5-10,21H,11-13H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 143855775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).