4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C36H36ClN7O4 — CID 129024265

IUPAC4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCCOC(=O)c1cc(Cl)c2c(C(C)Cc3ccc(-n4nc(C(C)C)c5c(N)cc(C(=O)O)nc54)cc3C)nn(-c3cccc(C)c3)c2n1
InChIInChI=1S/C36H36ClN7O4/c1-7-48-36(47)28-16-25(37)29-32(42-43(33(29)40-28)23-10-8-9-19(4)13-23)21(6)14-22-11-12-24(15-20(22)5)44-34-30(31(41-44)18(2)3)26(38)17-27(39-34)35(45)46/h8-13,15-18,21H,7,14H2,1-6H3,(H2,38,39)(H,45,46)
InChIKeyRDKHLPIICRBLSI-UHFFFAOYSA-N
MW666.18 g/mol
LogP7.35
Rot. Bonds9

About 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 129024265) has the molecular formula C36H36ClN7O4 and a molecular weight of 666.18 g/mol. Its IUPAC name is 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID129024265
Molecular FormulaC36H36ClN7O4
Molecular Weight666.18 g/mol
Exact Mass665.25
IUPAC Name4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
SMILESCCOC(=O)c1cc(Cl)c2c(C(C)Cc3ccc(-n4nc(C(C)C)c5c(N)cc(C(=O)O)nc54)cc3C)nn(-c3cccc(C)c3)c2n1
InChIInChI=1S/C36H36ClN7O4/c1-7-48-36(47)28-16-25(37)29-32(42-43(33(29)40-28)23-10-8-9-19(4)13-23)21(6)14-22-11-12-24(15-20(22)5)44-34-30(31(41-44)18(2)3)26(38)17-27(39-34)35(45)46/h8-13,15-18,21H,7,14H2,1-6H3,(H2,38,39)(H,45,46)
InChIKeyRDKHLPIICRBLSI-UHFFFAOYSA-N
XLogP7.35
TPSA151.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.18
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 129024265) is 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CCOC(=O)c1cc(Cl)c2c(C(C)Cc3ccc(-n4nc(C(C)C)c5c(N)cc(C(=O)O)nc54)cc3C)nn(-c3cccc(C)c3)c2n1.
What is the InChIKey of 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is RDKHLPIICRBLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN7O4/c1-7-48-36(47)28-16-25(37)29-32(42-43(33(29)40-28)23-10-8-9-19(4)13-23)21(6)14-22-11-12-24(15-20(22)5)44-34-30(31(41-44)18(2)3)26(38)17-27(39-34)35(45)46/h8-13,15-18,21H,7,14H2,1-6H3,(H2,38,39)(H,45,46).
What are the key properties of 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?
4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 666.18 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[2-[4-chloro-6-ethoxycarbonyl-1-(3-methylphenyl)pyrazolo[5,4-b]pyridin-3-yl]propyl]-3-methylphenyl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 129024265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).