methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

C26H31FN4O3 — CID 126741608

IUPACmethyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOCC1(F)CCN(c2cc(C(=O)OC)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C26H31FN4O3/c1-3-34-17-26(27)12-14-30(15-13-26)21-16-20(25(32)33-2)28-24-22(21)23(18-8-7-9-18)29-31(24)19-10-5-4-6-11-19/h4-6,10-11,16,18H,3,7-9,12-15,17H2,1-2H3
InChIKeyOVROBSRUNRKBRD-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.82
Rot. Bonds7

About methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate

methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741608) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741608
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Namemethyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCCOCC1(F)CCN(c2cc(C(=O)OC)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C26H31FN4O3/c1-3-34-17-26(27)12-14-30(15-13-26)21-16-20(25(32)33-2)28-24-22(21)23(18-8-7-9-18)29-31(24)19-10-5-4-6-11-19/h4-6,10-11,16,18H,3,7-9,12-15,17H2,1-2H3
InChIKeyOVROBSRUNRKBRD-UHFFFAOYSA-N
XLogP4.82
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741608) is methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOCC1(F)CCN(c2cc(C(=O)OC)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.
What is the InChIKey of methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is OVROBSRUNRKBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-3-34-17-26(27)12-14-30(15-13-26)21-16-20(25(32)33-2)28-24-22(21)23(18-8-7-9-18)29-31(24)19-10-5-4-6-11-19/h4-6,10-11,16,18H,3,7-9,12-15,17H2,1-2H3.
What are the key properties of methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 466.56 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-4-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).