2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid

C54H43N7O6 — CID 158599050

IUPAC2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
SMILESCN(C(=O)c1ccc2ccccc2c1)c1ccc(Cn2nc(CC(=O)O)c3ccccc32)cc1.O=C(O)Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ncccc12
InChIInChI=1S/C28H23N3O3.C26H20N4O3/c1-30(28(34)22-13-12-20-6-2-3-7-21(20)16-22)23-14-10-19(11-15-23)18-31-26-9-5-4-8-24(26)25(29-31)17-27(32)33;31-24(32)15-23-22-6-3-13-27-25(22)30(29-23)16-17-7-11-21(12-8-17)28-26(33)20-10-9-18-4-1-2-5-19(18)14-20/h2-16H,17-18H2,1H3,(H,32,33);1-14H,15-16H2,(H,28,33)(H,31,32)
InChIKeyHVKALJVFQDUMRS-UHFFFAOYSA-N
MW885.98 g/mol
LogP9.65
Rot. Bonds12

About 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid

2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid (PubChem CID 158599050) has the molecular formula C54H43N7O6 and a molecular weight of 885.98 g/mol. Its IUPAC name is 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
PubChem CID158599050
Molecular FormulaC54H43N7O6
Molecular Weight885.98 g/mol
Exact Mass885.33
IUPAC Name2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid
SMILESCN(C(=O)c1ccc2ccccc2c1)c1ccc(Cn2nc(CC(=O)O)c3ccccc32)cc1.O=C(O)Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ncccc12
InChIInChI=1S/C28H23N3O3.C26H20N4O3/c1-30(28(34)22-13-12-20-6-2-3-7-21(20)16-22)23-14-10-19(11-15-23)18-31-26-9-5-4-8-24(26)25(29-31)17-27(32)33;31-24(32)15-23-22-6-3-13-27-25(22)30(29-23)16-17-7-11-21(12-8-17)28-26(33)20-10-9-18-4-1-2-5-19(18)14-20/h2-16H,17-18H2,1H3,(H,32,33);1-14H,15-16H2,(H,28,33)(H,31,32)
InChIKeyHVKALJVFQDUMRS-UHFFFAOYSA-N
XLogP9.65
TPSA172.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.98
LogP ≤ 59.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid
CID 162645240
4-[[2-amino-5-[2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 168296426
4-{3-Isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}-2-{4-(pyrrolidine-1-carbonyl)phenylamino}benzamide
CID 49872082
4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
11-anilino-N-(9,10-dioxoanthracen-2-yl)-5-methyl-3-phenyl-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-10-carboxamide
CID 46205388
N-[3-[3-(hydroxymethyl)phenyl]-1-methylindol-6-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 172221566
2-[(4-Hydroxycyclohexyl)amino]-4-(4-naphthalen-2-yl-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl)benzamide
CID 155527383
1-(4-methylphenyl)-6-naphthalen-2-yl-N-[(1-phenyltriazol-4-yl)methyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 172449087
N-[[1-(2,4-dimethylphenyl)triazol-4-yl]methyl]-1-(4-methylphenyl)-6-naphthalen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172457334
N-[(1-benzyltriazol-4-yl)methyl]-1-(4-methylphenyl)-6-naphthalen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 172460399
N-[(1R,3S)-3-[(2,6-difluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide
CID 57410181
N-[(1R,3S)-3-hydroxy-3-(pyrazolo[5,4-b]pyridin-1-ylmethyl)cyclohexyl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 57411147

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid (CID 158599050) is 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid is CN(C(=O)c1ccc2ccccc2c1)c1ccc(Cn2nc(CC(=O)O)c3ccccc32)cc1.O=C(O)Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)c2ncccc12.
What is the InChIKey of 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
The InChIKey is HVKALJVFQDUMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3.C26H20N4O3/c1-30(28(34)22-13-12-20-6-2-3-7-21(20)16-22)23-14-10-19(11-15-23)18-31-26-9-5-4-8-24(26)25(29-31)17-27(32)33;31-24(32)15-23-22-6-3-13-27-25(22)30(29-23)16-17-7-11-21(12-8-17)28-26(33)20-10-9-18-4-1-2-5-19(18)14-20/h2-16H,17-18H2,1H3,(H,32,33);1-14H,15-16H2,(H,28,33)(H,31,32).
What are the key properties of 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid?
2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid has a molecular weight of 885.98 g/mol, XLogP of 9.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[methyl(naphthalene-2-carbonyl)amino]phenyl]methyl]indazol-3-yl]acetic acid;2-[1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazolo[3,4-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 158599050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).