3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C30H40N6O5S — CID 126742103

IUPAC3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCOCC1CCN(c2cc(C(=O)NS(=O)(=O)CCN3CCOCC3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C30H40N6O5S/c1-40-21-22-10-12-35(13-11-22)26-20-25(30(37)33-42(38,39)19-16-34-14-17-41-18-15-34)31-29-27(26)28(23-6-5-7-23)32-36(29)24-8-3-2-4-9-24/h2-4,8-9,20,22-23H,5-7,10-19,21H2,1H3,(H,33,37)
InChIKeyWRPFTLFZNOURSF-UHFFFAOYSA-N
MW596.75 g/mol
LogP2.94
Rot. Bonds10

About 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126742103) has the molecular formula C30H40N6O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID126742103
Molecular FormulaC30H40N6O5S
Molecular Weight596.75 g/mol
Exact Mass596.28
IUPAC Name3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCOCC1CCN(c2cc(C(=O)NS(=O)(=O)CCN3CCOCC3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
InChIInChI=1S/C30H40N6O5S/c1-40-21-22-10-12-35(13-11-22)26-20-25(30(37)33-42(38,39)19-16-34-14-17-41-18-15-34)31-29-27(26)28(23-6-5-7-23)32-36(29)24-8-3-2-4-9-24/h2-4,8-9,20,22-23H,5-7,10-19,21H2,1H3,(H,33,37)
InChIKeyWRPFTLFZNOURSF-UHFFFAOYSA-N
XLogP2.94
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 126742103) is 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is COCC1CCN(c2cc(C(=O)NS(=O)(=O)CCN3CCOCC3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.
What is the InChIKey of 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is WRPFTLFZNOURSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O5S/c1-40-21-22-10-12-35(13-11-22)26-20-25(30(37)33-42(38,39)19-16-34-14-17-41-18-15-34)31-29-27(26)28(23-6-5-7-23)32-36(29)24-8-3-2-4-9-24/h2-4,8-9,20,22-23H,5-7,10-19,21H2,1H3,(H,33,37).
What are the key properties of 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 596.75 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-N-(2-morpholin-4-ylethylsulfonyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126742103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).