ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C31H32N6O3 — CID 126741806

IUPACethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CC(OC)C3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C31H32N6O3/c1-3-40-31(38)26-17-25(21-9-10-27(33-19-21)36-13-11-20(18-32)12-14-36)28-29(22-15-24(16-22)39-2)35-37(30(28)34-26)23-7-5-4-6-8-23/h4-10,17,19-20,22,24H,3,11-16H2,1-2H3
InChIKeyXIBYDQNBFZNEQS-UHFFFAOYSA-N
MW536.64 g/mol
LogP5.29
Rot. Bonds7

About ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741806) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741806
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Nameethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CC(OC)C3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C31H32N6O3/c1-3-40-31(38)26-17-25(21-9-10-27(33-19-21)36-13-11-20(18-32)12-14-36)28-29(22-15-24(16-22)39-2)35-37(30(28)34-26)23-7-5-4-6-8-23/h4-10,17,19-20,22,24H,3,11-16H2,1-2H3
InChIKeyXIBYDQNBFZNEQS-UHFFFAOYSA-N
XLogP5.29
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-methoxy-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 129013282
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743150
ethyl 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741549
ethyl 3-cyclobutyl-4-[6-(3-methoxypropylamino)-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126741547
ethyl 4-(4-hydroxypiperidin-1-yl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743223
3-cyclobutyl-4-[4-[(3-methoxyazetidin-1-yl)methyl]piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126743231
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-5-(2-methylpropanimidoyl)-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxylate
CID 129023687
2-bromoacetonitrile;ethyl 4-[4-[4-(cyanomethyl)piperazin-1-yl]phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate;ethyl 3-methyl-1-phenyl-4-(4-piperidin-1-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 158640850
ethyl 4-[4-(cyanomethyl)piperazin-1-yl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126743666
ethyl 4-(4-acetamidophenyl)-3-cyclobutyl-1-(3,5-difluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
CID 158262095
ethyl 3-methyl-4-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742813
ethyl 3-methyl-4-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 126742942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741806) is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CC(OC)C3)nn(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is XIBYDQNBFZNEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-3-40-31(38)26-17-25(21-9-10-27(33-19-21)36-13-11-20(18-32)12-14-36)28-29(22-15-24(16-22)39-2)35-37(30(28)34-26)23-7-5-4-6-8-23/h4-10,17,19-20,22,24H,3,11-16H2,1-2H3.
What are the key properties of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 536.64 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-(3-methoxycyclobutyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).