2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid

C23H24ClFN4O4 — CID 66952405

IUPAC2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2c(Cl)cccc12)C(=O)NCC(=O)O
InChIInChI=1S/C23H24ClFN4O4/c1-23(2,3)20(22(33)26-11-17(30)31)27-21(32)18-15-5-4-6-16(24)19(15)29(28-18)12-13-7-9-14(25)10-8-13/h4-10,20H,11-12H2,1-3H3,(H,26,33)(H,27,32)(H,30,31)/t20-/m1/s1
InChIKeyILHYFJSCXWRXFD-HXUWFJFHSA-N
MW474.92 g/mol
LogP3.22
Rot. Bonds7

About 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid (PubChem CID 66952405) has the molecular formula C23H24ClFN4O4 and a molecular weight of 474.92 g/mol. Its IUPAC name is 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
PubChem CID66952405
Molecular FormulaC23H24ClFN4O4
Molecular Weight474.92 g/mol
Exact Mass474.15
IUPAC Name2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2c(Cl)cccc12)C(=O)NCC(=O)O
InChIInChI=1S/C23H24ClFN4O4/c1-23(2,3)20(22(33)26-11-17(30)31)27-21(32)18-15-5-4-6-16(24)19(15)29(28-18)12-13-7-9-14(25)10-8-13/h4-10,20H,11-12H2,1-3H3,(H,26,33)(H,27,32)(H,30,31)/t20-/m1/s1
InChIKeyILHYFJSCXWRXFD-HXUWFJFHSA-N
XLogP3.22
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

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
2-[[2-[[1-[(3-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 58124548
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
7-fluoro-1-[(4-fluorophenyl)methyl]-N-[1-(3-hydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]-6-methylindazole-3-carboxamide
CID 143855922
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-[3,3-dimethyl-1-(2-methylsulfinylethylamino)-1-oxobutan-2-yl]-6,7-difluoro-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 143855775
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
CID 70969200
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546
2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 68894011
1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 70969974
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid (CID 66952405) is 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid is CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2c(Cl)cccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The InChIKey is ILHYFJSCXWRXFD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24ClFN4O4/c1-23(2,3)20(22(33)26-11-17(30)31)27-21(32)18-15-5-4-6-16(24)19(15)29(28-18)12-13-7-9-14(25)10-8-13/h4-10,20H,11-12H2,1-3H3,(H,26,33)(H,27,32)(H,30,31)/t20-/m1/s1.
What are the key properties of 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid has a molecular weight of 474.92 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid is sourced from PubChem (CID 66952405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).