1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide

C23H26F2N6O3 — CID 89148502

IUPAC1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2F)c2c(F)cccc12)C(=O)NCC(N)=O
InChIInChI=1S/C23H26F2N6O3/c1-23(2,3)20(22(34)28-10-17(27)32)29-21(33)18-14-5-4-6-15(24)19(14)31(30-18)11-12-7-8-13(26)9-16(12)25/h4-9,20H,10-11,26H2,1-3H3,(H2,27,32)(H,28,34)(H,29,33)
InChIKeyCYKLIGREIAHPHH-UHFFFAOYSA-N
MW472.50 g/mol
LogP1.69
Rot. Bonds7

About 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide

1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide (PubChem CID 89148502) has the molecular formula C23H26F2N6O3 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
PubChem CID89148502
Molecular FormulaC23H26F2N6O3
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2F)c2c(F)cccc12)C(=O)NCC(N)=O
InChIInChI=1S/C23H26F2N6O3/c1-23(2,3)20(22(34)28-10-17(27)32)29-21(33)18-14-5-4-6-15(24)19(14)31(30-18)11-12-7-8-13(26)9-16(12)25/h4-9,20H,10-11,26H2,1-3H3,(H2,27,32)(H,28,34)(H,29,33)
InChIKeyCYKLIGREIAHPHH-UHFFFAOYSA-N
XLogP1.69
TPSA145.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1-(4,4,4-trifluorobutyl)indazole-3-carboxamide
CID 70969599
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
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
1-(4-cyanobutyl)-7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 68893964
2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 68894011
2-[[(2S)-2-[[7-chloro-1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
CID 66952405
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-3-carboxamide
CID 70969573
7-fluoro-N-[1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(1-oxothian-4-yl)methyl]indazole-3-carboxamide
CID 143855587
7-fluoro-N-[(2S)-1-(2-hydroxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-(oxan-4-ylmethyl)indazole-3-carboxamide
CID 68896042
1-(4-cyanobutyl)-N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide
CID 68894038
N-[1-[(2-chlorophenyl)methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-7-fluoroindazole-3-carboxamide
CID 70969754
1-[(4-amino-2-methoxyphenyl)methyl]-N-[3,3-dimethyl-1-(2-methylsulfonylethylamino)-1-oxobutan-2-yl]indazole-3-carboxamide
CID 89148507

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?
The IUPAC name of 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide (CID 89148502) is 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide.
What is the SMILES notation for 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?
The canonical SMILES for 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(N)cc2F)c2c(F)cccc12)C(=O)NCC(N)=O.
What is the InChIKey of 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?
The InChIKey is CYKLIGREIAHPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O3/c1-23(2,3)20(22(34)28-10-17(27)32)29-21(33)18-14-5-4-6-15(24)19(14)31(30-18)11-12-7-8-13(26)9-16(12)25/h4-9,20H,10-11,26H2,1-3H3,(H2,27,32)(H,28,34)(H,29,33).
What are the key properties of 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide?
1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide has a molecular weight of 472.50 g/mol, XLogP of 1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-2-fluorophenyl)methyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoroindazole-3-carboxamide is sourced from PubChem (CID 89148502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).