methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate

C28H34FN5O3 — CID 126741582

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(CN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H34FN5O3/c1-36-28(35)23-17-24(33-11-9-19(10-12-33)18-32-13-15-37-16-14-32)25-26(20-3-2-4-20)31-34(27(25)30-23)22-7-5-21(29)6-8-22/h5-8,17,19-20H,2-4,9-16,18H2,1H3
InChIKeyBZAWHBLNOLUMMH-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.16
Rot. Bonds6

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

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741582) has the molecular formula C28H34FN5O3 and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741582
Molecular FormulaC28H34FN5O3
Molecular Weight507.61 g/mol
Exact Mass507.26
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC(CN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C28H34FN5O3/c1-36-28(35)23-17-24(33-11-9-19(10-12-33)18-32-13-15-37-16-14-32)25-26(20-3-2-4-20)31-34(27(25)30-23)22-7-5-21(29)6-8-22/h5-8,17,19-20H,2-4,9-16,18H2,1H3
InChIKeyBZAWHBLNOLUMMH-UHFFFAOYSA-N
XLogP4.16
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 5114916
CID 5114916
CID 11162345
CID 11162345
CID 2370808
CID 2370808
CID 2997652
CID 2997652
CID 3000130
CID 3000130
CID 71601939
CID 71601939
CID 126741501
CID 126741501
CID 126741509
CID 126741509
CID 126741913
CID 126741913
CID 126742013
CID 126742013
CID 126742074
CID 126742074
CID 126742083
CID 126742083

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741582) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC(CN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is BZAWHBLNOLUMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O3/c1-36-28(35)23-17-24(33-11-9-19(10-12-33)18-32-13-15-37-16-14-32)25-26(20-3-2-4-20)31-34(27(25)30-23)22-7-5-21(29)6-8-22/h5-8,17,19-20H,2-4,9-16,18H2,1H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 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-(morpholin-4-ylmethyl)piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).