4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C29H32N6O2 — CID 11518896

IUPAC4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(C(N)=O)CC3)c(C(=O)NCc3cccc(-c4ccccc4)c3)cnc21
InChIInChI=1S/C29H32N6O2/c1-2-35-28-24(18-33-35)26(34-23-13-11-21(12-14-23)27(30)36)25(17-31-28)29(37)32-16-19-7-6-10-22(15-19)20-8-4-3-5-9-20/h3-10,15,17-18,21,23H,2,11-14,16H2,1H3,(H2,30,36)(H,31,34)(H,32,37)
InChIKeyNHHXXRBFFFDJIC-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.50
Rot. Bonds8

About 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 11518896) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID11518896
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCC(C(N)=O)CC3)c(C(=O)NCc3cccc(-c4ccccc4)c3)cnc21
InChIInChI=1S/C29H32N6O2/c1-2-35-28-24(18-33-35)26(34-23-13-11-21(12-14-23)27(30)36)25(17-31-28)29(37)32-16-19-7-6-10-22(15-19)20-8-4-3-5-9-20/h3-10,15,17-18,21,23H,2,11-14,16H2,1H3,(H2,30,36)(H,31,34)(H,32,37)
InChIKeyNHHXXRBFFFDJIC-UHFFFAOYSA-N
XLogP4.50
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 11518896) is 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCC(C(N)=O)CC3)c(C(=O)NCc3cccc(-c4ccccc4)c3)cnc21.
What is the InChIKey of 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is NHHXXRBFFFDJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-2-35-28-24(18-33-35)26(34-23-13-11-21(12-14-23)27(30)36)25(17-31-28)29(37)32-16-19-7-6-10-22(15-19)20-8-4-3-5-9-20/h3-10,15,17-18,21,23H,2,11-14,16H2,1H3,(H2,30,36)(H,31,34)(H,32,37).
What are the key properties of 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 11518896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).