ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate

C29H34F3N5O3 — CID 126741682

IUPACethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C29H34F3N5O3/c1-2-40-28(38)23-18-24(36-11-9-21(10-12-36)35-13-15-39-16-14-35)25-26(19-5-3-6-19)34-37(27(25)33-23)22-8-4-7-20(17-22)29(30,31)32/h4,7-8,17-19,21H,2-3,5-6,9-16H2,1H3
InChIKeyAXOCFINKVOJQJC-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.18
Rot. Bonds6

About ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741682) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741682
Molecular FormulaC29H34F3N5O3
Molecular Weight557.62 g/mol
Exact Mass557.26
IUPAC Nameethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C29H34F3N5O3/c1-2-40-28(38)23-18-24(36-11-9-21(10-12-36)35-13-15-39-16-14-35)25-26(19-5-3-6-19)34-37(27(25)33-23)22-8-4-7-20(17-22)29(30,31)32/h4,7-8,17-19,21H,2-3,5-6,9-16H2,1H3
InChIKeyAXOCFINKVOJQJC-UHFFFAOYSA-N
XLogP5.18
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741682) is ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is AXOCFINKVOJQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O3/c1-2-40-28(38)23-18-24(36-11-9-21(10-12-36)35-13-15-39-16-14-35)25-26(19-5-3-6-19)34-37(27(25)33-23)22-8-4-7-20(17-22)29(30,31)32/h4,7-8,17-19,21H,2-3,5-6,9-16H2,1H3.
What are the key properties of ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate?
ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 557.62 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclobutyl-4-(4-morpholin-4-ylpiperidin-1-yl)-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).