3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

C27H30N6O4S — CID 126741511

IUPAC3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCOCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cn1
InChIInChI=1S/C27H30N6O4S/c1-32(14-15-37-2)23-13-12-19(17-28-23)21-16-22(27(34)31-38(3,35)36)29-26-24(21)25(18-8-7-9-18)30-33(26)20-10-5-4-6-11-20/h4-6,10-13,16-18H,7-9,14-15H2,1-3H3,(H,31,34)
InChIKeyMDRFUQSZEQUSKS-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.52
Rot. Bonds9

About 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126741511) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
PubChem CID126741511
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide
SMILESCOCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cn1
InChIInChI=1S/C27H30N6O4S/c1-32(14-15-37-2)23-13-12-19(17-28-23)21-16-22(27(34)31-38(3,35)36)29-26-24(21)25(18-8-7-9-18)30-33(26)20-10-5-4-6-11-20/h4-6,10-13,16-18H,7-9,14-15H2,1-3H3,(H,31,34)
InChIKeyMDRFUQSZEQUSKS-UHFFFAOYSA-N
XLogP3.52
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The IUPAC name of 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide (CID 126741511) is 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The canonical SMILES for 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is COCCN(C)c1ccc(-c2cc(C(=O)NS(C)(=O)=O)nc3c2c(C2CCC2)nn3-c2ccccc2)cn1.
What is the InChIKey of 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
The InChIKey is MDRFUQSZEQUSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-32(14-15-37-2)23-13-12-19(17-28-23)21-16-22(27(34)31-38(3,35)36)29-26-24(21)25(18-8-7-9-18)30-33(26)20-10-5-4-6-11-20/h4-6,10-13,16-18H,7-9,14-15H2,1-3H3,(H,31,34).
What are the key properties of 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide?
3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 534.64 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-N-methylsulfonyl-1-phenylpyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126741511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).