ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate

C33H39FN6O4 — CID 166163684

IUPACethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(CCOC(=O)Nc3ccccc3)CC2)nc2c1c(C(CC)CC)nn2-c1ccc(F)cc1
InChIInChI=1S/C33H39FN6O4/c1-4-23(5-2)30-29-27(32(41)43-6-3)22-28(36-31(29)40(37-30)26-14-12-24(34)13-15-26)39-18-16-38(17-19-39)20-21-44-33(42)35-25-10-8-7-9-11-25/h7-15,22-23H,4-6,16-21H2,1-3H3,(H,35,42)
InChIKeyCWBUELARZXOBGK-UHFFFAOYSA-N
MW602.71 g/mol
LogP6.01
Rot. Bonds11

About ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate

ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 166163684) has the molecular formula C33H39FN6O4 and a molecular weight of 602.71 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID166163684
Molecular FormulaC33H39FN6O4
Molecular Weight602.71 g/mol
Exact Mass602.30
IUPAC Nameethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(CCOC(=O)Nc3ccccc3)CC2)nc2c1c(C(CC)CC)nn2-c1ccc(F)cc1
InChIInChI=1S/C33H39FN6O4/c1-4-23(5-2)30-29-27(32(41)43-6-3)22-28(36-31(29)40(37-30)26-14-12-24(34)13-15-26)39-18-16-38(17-19-39)20-21-44-33(42)35-25-10-8-7-9-11-25/h7-15,22-23H,4-6,16-21H2,1-3H3,(H,35,42)
InChIKeyCWBUELARZXOBGK-UHFFFAOYSA-N
XLogP6.01
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 4-(3-{1,3,4,6-tetramethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)benzoate
CID 16012630
methyl 4-(3-(4-(3-ethyl-7-morpholino-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl)ureido)benzoate
CID 44187951
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
Ethyl 4-{3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-A]pyrimidin-6-YL]propanamido}benzoate
CID 16008375
Ethyl 4-(3-{3,4,6-trimethyl-1-phenyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)benzoate
CID 16012510
Methyl 4-{3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-B]pyridin-5-YL]propanamido}benzoate
CID 16012524
Ethyl 4-(3-{1-tert-butyl-3,4,6-trimethyl-1H-pyrazolo[3,4-B]pyridin-5-YL}propanamido)benzoate
CID 16012613
Ethyl 3-[3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-B]pyridine-4-amido]benzoate
CID 16019382
Ethyl 3-{3-[6-(4-methylpiperazin-1-YL)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]propanamido}benzoate
CID 20903855
[1-(Tert-butylamino)-1-oxopropan-2-yl] 1-benzyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 24248015
Ethyl 6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 71601939
3-Cyclobutyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742219

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate (CID 166163684) is ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(N2CCN(CCOC(=O)Nc3ccccc3)CC2)nc2c1c(C(CC)CC)nn2-c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is CWBUELARZXOBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O4/c1-4-23(5-2)30-29-27(32(41)43-6-3)22-28(36-31(29)40(37-30)26-14-12-24(34)13-15-26)39-18-16-38(17-19-39)20-21-44-33(42)35-25-10-8-7-9-11-25/h7-15,22-23H,4-6,16-21H2,1-3H3,(H,35,42).
What are the key properties of ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate?
ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 602.71 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-3-pentan-3-yl-6-[4-[2-(phenylcarbamoyloxy)ethyl]piperazin-1-yl]pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 166163684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).