methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate

C32H32F2N6O3 — CID 178020634

IUPACmethyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate
SMILESCOC(=O)c1cc(-c2c(C(N)=O)c(CC(C)C)nc3c2cnn3C(C)C2CC2)cc2cnn(Cc3ccc(F)c(F)c3)c12
InChIInChI=1S/C32H32F2N6O3/c1-16(2)9-26-28(30(35)41)27(23-14-37-40(31(23)38-26)17(3)19-6-7-19)20-11-21-13-36-39(29(21)22(12-20)32(42)43-4)15-18-5-8-24(33)25(34)10-18/h5,8,10-14,16-17,19H,6-7,9,15H2,1-4H3,(H2,35,41)
InChIKeyAXKRZYSZZHRYHV-UHFFFAOYSA-N
MW586.64 g/mol
LogP5.83
Rot. Bonds9

About methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate

methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate (PubChem CID 178020634) has the molecular formula C32H32F2N6O3 and a molecular weight of 586.64 g/mol. Its IUPAC name is methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate
PubChem CID178020634
Molecular FormulaC32H32F2N6O3
Molecular Weight586.64 g/mol
Exact Mass586.25
IUPAC Namemethyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate
SMILESCOC(=O)c1cc(-c2c(C(N)=O)c(CC(C)C)nc3c2cnn3C(C)C2CC2)cc2cnn(Cc3ccc(F)c(F)c3)c12
InChIInChI=1S/C32H32F2N6O3/c1-16(2)9-26-28(30(35)41)27(23-14-37-40(31(23)38-26)17(3)19-6-7-19)20-11-21-13-36-39(29(21)22(12-20)32(42)43-4)15-18-5-8-24(33)25(34)10-18/h5,8,10-14,16-17,19H,6-7,9,15H2,1-4H3,(H2,35,41)
InChIKeyAXKRZYSZZHRYHV-UHFFFAOYSA-N
XLogP5.83
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate with MolForge

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Related Compounds

Methyl 2-({[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)benzoate
CID 2164709
Methyl 3-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-9-yl]benzoate
CID 57378201
Methyl 2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazole-7-carboxylate
CID 57378635
ethyl 4-(1H-indazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599245
US11649255, Example 305
CID 164718014
US11649255, Example 548
CID 164718251
Ethyl 4-[3-(4-fluorophenyl)-2,7-dimethylpyrazolo[1,5-A]pyrimidine-6-amido]benzoate
CID 16026005
Dimethyl 2-({[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)terephthalate
CID 995532
Methyl 2-[2,7-dimethyl-3-(3-methylphenyl)pyrazolo[1,5-A]pyrimidine-6-amido]benzoate
CID 16026047
Ethyl 3,3-dimethyl-2-[8-(trifluoromethyl)pyrimido[1,2-b]indazol-3-yl]indole-5-carboxylate
CID 172446296
Methyl 2-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1083264
methyl 1-{[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1H-indole-3-carboxylate
CID 1093956

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate?
The IUPAC name of methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate (CID 178020634) is methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate.
What is the SMILES notation for methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate?
The canonical SMILES for methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate is COC(=O)c1cc(-c2c(C(N)=O)c(CC(C)C)nc3c2cnn3C(C)C2CC2)cc2cnn(Cc3ccc(F)c(F)c3)c12.
What is the InChIKey of methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate?
The InChIKey is AXKRZYSZZHRYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O3/c1-16(2)9-26-28(30(35)41)27(23-14-37-40(31(23)38-26)17(3)19-6-7-19)20-11-21-13-36-39(29(21)22(12-20)32(42)43-4)15-18-5-8-24(33)25(34)10-18/h5,8,10-14,16-17,19H,6-7,9,15H2,1-4H3,(H2,35,41).
What are the key properties of methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate?
methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate has a molecular weight of 586.64 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-carbamoyl-1-(1-cyclopropylethyl)-6-(2-methylpropyl)pyrazolo[3,4-b]pyridin-4-yl]-1-[(3,4-difluorophenyl)methyl]indazole-7-carboxylate is sourced from PubChem (CID 178020634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).