methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate

C27H32FN5O2 — CID 126741626

IUPACmethyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3(CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H32FN5O2/c1-35-26(34)21-17-22(32-15-11-27(12-16-32)9-13-29-14-10-27)23-24(18-3-2-4-18)31-33(25(23)30-21)20-7-5-19(28)6-8-20/h5-8,17-18,29H,2-4,9-16H2,1H3
InChIKeyQZLXLLNSCGRNKC-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.58
Rot. Bonds4

About methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741626) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741626
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Namemethyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3(CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C27H32FN5O2/c1-35-26(34)21-17-22(32-15-11-27(12-16-32)9-13-29-14-10-27)23-24(18-3-2-4-18)31-33(25(23)30-21)20-7-5-19(28)6-8-20/h5-8,17-18,29H,2-4,9-16H2,1H3
InChIKeyQZLXLLNSCGRNKC-UHFFFAOYSA-N
XLogP4.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741626) is methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC3(CCNCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is QZLXLLNSCGRNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-35-26(34)21-17-22(32-15-11-27(12-16-32)9-13-29-14-10-27)23-24(18-3-2-4-18)31-33(25(23)30-21)20-7-5-19(28)6-8-20/h5-8,17-18,29H,2-4,9-16H2,1H3.
What are the key properties of methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-4-(3,9-diazaspiro[5.5]undecan-3-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).