1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide

C26H34FN5O5S — CID 126741721

IUPAC1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCOCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33)
InChIKeyDPGMCWVUTKWPOQ-UHFFFAOYSA-N
MW547.65 g/mol
LogP3.25
Rot. Bonds10

About 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide

1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126741721) has the molecular formula C26H34FN5O5S and a molecular weight of 547.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID126741721
Molecular FormulaC26H34FN5O5S
Molecular Weight547.65 g/mol
Exact Mass547.23
IUPAC Name1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCOCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33)
InChIKeyDPGMCWVUTKWPOQ-UHFFFAOYSA-N
XLogP3.25
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 126741721) is 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide is COCCS(=O)(=O)NC(=O)c1cc(N2CCC(COC)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is DPGMCWVUTKWPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O5S/c1-17(2)24-23-22(31-11-9-18(10-12-31)16-37-4)15-21(26(33)30-38(34,35)14-13-36-3)28-25(23)32(29-24)20-7-5-19(27)6-8-20/h5-8,15,17-18H,9-14,16H2,1-4H3,(H,30,33).
What are the key properties of 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide?
1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 547.65 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(2-methoxyethylsulfonyl)-4-[4-(methoxymethyl)piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126741721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).