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

C30H30N6O2 — CID 126741382

IUPACethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C30H30N6O2/c1-2-38-30(37)25-17-24(22-11-12-26(32-19-22)35-15-13-20(18-31)14-16-35)27-28(21-7-6-8-21)34-36(29(27)33-25)23-9-4-3-5-10-23/h3-5,9-12,17,19-21H,2,6-8,13-16H2,1H3
InChIKeyCWTNPVGJWFTBST-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.67
Rot. Bonds6

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

ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741382) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741382
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Nameethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C30H30N6O2/c1-2-38-30(37)25-17-24(22-11-12-26(32-19-22)35-15-13-20(18-31)14-16-35)27-28(21-7-6-8-21)34-36(29(27)33-25)23-9-4-3-5-10-23/h3-5,9-12,17,19-21H,2,6-8,13-16H2,1H3
InChIKeyCWTNPVGJWFTBST-UHFFFAOYSA-N
XLogP5.67
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741382) is ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCC(C#N)CC3)nc2)c2c(C3CCC3)nn(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is CWTNPVGJWFTBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-2-38-30(37)25-17-24(22-11-12-26(32-19-22)35-15-13-20(18-31)14-16-35)27-28(21-7-6-8-21)34-36(29(27)33-25)23-9-4-3-5-10-23/h3-5,9-12,17,19-21H,2,6-8,13-16H2,1H3.
What are the key properties of ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 506.61 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-3-cyclobutyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).