ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C28H27F2N7O2 — CID 126742415

IUPACethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(N3CCC(C#N)CC3)nc2)c2c(C(C)C)nn(-c3ccc(F)cc3F)c2n1
InChIInChI=1S/C28H27F2N7O2/c1-4-39-27(38)22-12-20(18-14-32-28(33-15-18)36-9-7-17(13-31)8-10-36)24-25(16(2)3)35-37(26(24)34-22)23-6-5-19(29)11-21(23)30/h5-6,11-12,14-17H,4,7-10H2,1-3H3
InChIKeyOLWSRNOAZGSPGO-UHFFFAOYSA-N
MW531.57 g/mol
LogP5.20
Rot. Bonds6

About ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742415) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742415
Molecular FormulaC28H27F2N7O2
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Nameethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(N3CCC(C#N)CC3)nc2)c2c(C(C)C)nn(-c3ccc(F)cc3F)c2n1
InChIInChI=1S/C28H27F2N7O2/c1-4-39-27(38)22-12-20(18-14-32-28(33-15-18)36-9-7-17(13-31)8-10-36)24-25(16(2)3)35-37(26(24)34-22)23-6-5-19(29)11-21(23)30/h5-6,11-12,14-17H,4,7-10H2,1-3H3
InChIKeyOLWSRNOAZGSPGO-UHFFFAOYSA-N
XLogP5.20
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

Ethyl 1-pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2998819
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249
6-(2,4-Difluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600250
Ethyl 5-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]pyrazolo[5,1-f][1,6]naphthyridine-2-carboxylate
CID 118708352
Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941
Ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134149744
Ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
CID 162663177
Methyl 5-[6-[4-(1-aminocyclobutyl)phenyl]-7-phenylimidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylate
CID 56644983
Methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate
CID 57378089
5-[8-morpholin-4-yl-2-[(E)-2-(5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxylic acid
CID 117728355
4-[8-morpholin-4-yl-2-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742415) is ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2cnc(N3CCC(C#N)CC3)nc2)c2c(C(C)C)nn(-c3ccc(F)cc3F)c2n1.
What is the InChIKey of ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is OLWSRNOAZGSPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-4-39-27(38)22-12-20(18-14-32-28(33-15-18)36-9-7-17(13-31)8-10-36)24-25(16(2)3)35-37(26(24)34-22)23-6-5-19(29)11-21(23)30/h5-6,11-12,14-17H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 531.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-1-(2,4-difluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).