5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

C27H26ClFN6O4 — CID 130299954

IUPAC5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](CO)N(CC(=O)Nc1cccc(-c2ccccc2Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21
InChIInChI=1S/C27H26ClFN6O4/c1-15(14-36)34(24(38)13-35-22-10-9-16(30)11-19(22)26(33-35)27(31)39)12-23(37)32-21-8-4-6-18(25(21)29)17-5-2-3-7-20(17)28/h2-11,15,36H,12-14,30H2,1H3,(H2,31,39)(H,32,37)/t15-/m1/s1
InChIKeyCVZLNRKGEHOPLL-OAHLLOKOSA-N
MW552.99 g/mol
LogP3.03
Rot. Bonds9

About 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide

5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 130299954) has the molecular formula C27H26ClFN6O4 and a molecular weight of 552.99 g/mol. Its IUPAC name is 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
PubChem CID130299954
Molecular FormulaC27H26ClFN6O4
Molecular Weight552.99 g/mol
Exact Mass552.17
IUPAC Name5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
SMILESC[C@H](CO)N(CC(=O)Nc1cccc(-c2ccccc2Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21
InChIInChI=1S/C27H26ClFN6O4/c1-15(14-36)34(24(38)13-35-22-10-9-16(30)11-19(22)26(33-35)27(31)39)12-23(37)32-21-8-4-6-18(25(21)29)17-5-2-3-7-20(17)28/h2-11,15,36H,12-14,30H2,1H3,(H2,31,39)(H,32,37)/t15-/m1/s1
InChIKeyCVZLNRKGEHOPLL-OAHLLOKOSA-N
XLogP3.03
TPSA156.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.99
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
CID 165416442
1-[(2,4-dichlorophenyl)methyl]-N-(2-fluorophenyl)indazole-3-carboxamide
CID 130230203
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299573
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-6-(hydroxymethyl)indazole-3-carboxamide
CID 130299610
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299645
5-(Tert-butylcarbamoylamino)-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299683
1-[2-[[(2S)-1-[(3-chloro-2-fluorophenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299858
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-(cyclohexylcarbamoylamino)indazole-3-carboxamide
CID 130299863
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299874
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazole-3-carboxamide
CID 130299902
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-(3-fluoropropyl)amino]-2-oxoethyl]indazole-3-carboxamide
CID 130299956
1-[2-[[2-[(3-Chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]-5-[2-(diethylamino)ethylcarbamoylamino]indazole-3-carboxamide
CID 130299987

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide (CID 130299954) is 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is C[C@H](CO)N(CC(=O)Nc1cccc(-c2ccccc2Cl)c1F)C(=O)Cn1nc(C(N)=O)c2cc(N)ccc21.
What is the InChIKey of 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is CVZLNRKGEHOPLL-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26ClFN6O4/c1-15(14-36)34(24(38)13-35-22-10-9-16(30)11-19(22)26(33-35)27(31)39)12-23(37)32-21-8-4-6-18(25(21)29)17-5-2-3-7-20(17)28/h2-11,15,36H,12-14,30H2,1H3,(H2,31,39)(H,32,37)/t15-/m1/s1.
What are the key properties of 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide?
5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 552.99 g/mol, XLogP of 3.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[[2-[3-(2-chlorophenyl)-2-fluoroanilino]-2-oxoethyl]-[(2R)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 130299954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).