methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate

C27H33FN6O2 — CID 126741896

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H33FN6O2/c1-36-27(35)22-17-23(33-13-9-20(10-14-33)32-15-11-29-12-16-32)24-25(18-3-2-4-18)31-34(26(24)30-22)21-7-5-19(28)6-8-21/h5-8,17-18,20,29H,2-4,9-16H2,1H3
InChIKeyNHHUWTSSMSYRAA-UHFFFAOYSA-N
MW492.60 g/mol
LogP3.49
Rot. Bonds5

About methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741896) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741896
Molecular FormulaC27H33FN6O2
Molecular Weight492.60 g/mol
Exact Mass492.26
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H33FN6O2/c1-36-27(35)22-17-23(33-13-9-20(10-14-33)32-15-11-29-12-16-32)24-25(18-3-2-4-18)31-34(26(24)30-22)21-7-5-19(28)6-8-21/h5-8,17-18,20,29H,2-4,9-16H2,1H3
InChIKeyNHHUWTSSMSYRAA-UHFFFAOYSA-N
XLogP3.49
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741896) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(N3CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is NHHUWTSSMSYRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-36-27(35)22-17-23(33-13-9-20(10-14-33)32-15-11-29-12-16-32)24-25(18-3-2-4-18)31-34(26(24)30-22)21-7-5-19(28)6-8-21/h5-8,17-18,20,29H,2-4,9-16H2,1H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-piperazin-1-ylpiperidin-1-yl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).