1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one

C46H39F2N9O2 — CID 159588281

IUPAC1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one
SMILESCc1cc(F)c(CC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cn2)cc1C.[C-]#[N+]c1c(C)ccc(F)c1CC(=O)Cc1ccc(-c2cccc3nnc(N)n23)cc1
InChIInChI=1S/C23H18FN5O.C23H21FN4O/c1-14-6-11-19(24)18(22(14)26-2)13-17(30)12-15-7-9-16(10-8-15)20-4-3-5-21-27-28-23(25)29(20)21;1-13-8-16(20(24)9-14(13)2)10-18(29)11-17-7-6-15(12-26-17)19-4-3-5-21-22(19)23(25)28-27-21/h3-11H,12-13H2,1H3,(H2,25,28);3-9,12H,10-11H2,1-2H3,(H3,25,27,28)
InChIKeyMJXGZDKDROSDOP-UHFFFAOYSA-N
MW787.88 g/mol
LogP8.65
Rot. Bonds10

About 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one

1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one (PubChem CID 159588281) has the molecular formula C46H39F2N9O2 and a molecular weight of 787.88 g/mol. Its IUPAC name is 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one
PubChem CID159588281
Molecular FormulaC46H39F2N9O2
Molecular Weight787.88 g/mol
Exact Mass787.32
IUPAC Name1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one
SMILESCc1cc(F)c(CC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cn2)cc1C.[C-]#[N+]c1c(C)ccc(F)c1CC(=O)Cc1ccc(-c2cccc3nnc(N)n23)cc1
InChIInChI=1S/C23H18FN5O.C23H21FN4O/c1-14-6-11-19(24)18(22(14)26-2)13-17(30)12-15-7-9-16(10-8-15)20-4-3-5-21-27-28-23(25)29(20)21;1-13-8-16(20(24)9-14(13)2)10-18(29)11-17-7-6-15(12-26-17)19-4-3-5-21-22(19)23(25)28-27-21/h3-11H,12-13H2,1H3,(H2,25,28);3-9,12H,10-11H2,1-2H3,(H3,25,27,28)
InChIKeyMJXGZDKDROSDOP-UHFFFAOYSA-N
XLogP8.65
TPSA162.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.88
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one?
The IUPAC name of 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one (CID 159588281) is 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one?
The canonical SMILES for 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one is Cc1cc(F)c(CC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cn2)cc1C.[C-]#[N+]c1c(C)ccc(F)c1CC(=O)Cc1ccc(-c2cccc3nnc(N)n23)cc1.
What is the InChIKey of 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one?
The InChIKey is MJXGZDKDROSDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O.C23H21FN4O/c1-14-6-11-19(24)18(22(14)26-2)13-17(30)12-15-7-9-16(10-8-15)20-4-3-5-21-27-28-23(25)29(20)21;1-13-8-16(20(24)9-14(13)2)10-18(29)11-17-7-6-15(12-26-17)19-4-3-5-21-22(19)23(25)28-27-21/h3-11H,12-13H2,1H3,(H2,25,28);3-9,12H,10-11H2,1-2H3,(H3,25,27,28).
What are the key properties of 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one?
1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one has a molecular weight of 787.88 g/mol, XLogP of 8.65, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-1H-indazol-4-yl)-2-pyridinyl]-3-(2-fluoro-4,5-dimethylphenyl)propan-2-one;1-[4-(3-amino-[1,2,4]triazolo[4,3-a]pyridin-5-yl)phenyl]-3-(6-fluoro-2-isocyano-3-methylphenyl)propan-2-one is sourced from PubChem (CID 159588281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).