1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide

C25H29FN6O4S — CID 77399102

IUPAC1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide
SMILESCCCC(NC(=O)N1CC(C(=O)NC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C25H29FN6O4S/c1-4-5-20(16-10-11-28-23(13-16)37(3,35)36)30-25(34)31-15-17(24(33)27-2)12-21-22(31)14-29-32(21)19-8-6-18(26)7-9-19/h6-11,13-14,17,20H,4-5,12,15H2,1-3H3,(H,27,33)(H,30,34)
InChIKeyJIMBIMWYKDBUNF-UHFFFAOYSA-N
MW528.61 g/mol
LogP2.79
Rot. Bonds7

About 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide

1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide (PubChem CID 77399102) has the molecular formula C25H29FN6O4S and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide
PubChem CID77399102
Molecular FormulaC25H29FN6O4S
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Name1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide
SMILESCCCC(NC(=O)N1CC(C(=O)NC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C25H29FN6O4S/c1-4-5-20(16-10-11-28-23(13-16)37(3,35)36)30-25(34)31-15-17(24(33)27-2)12-21-22(31)14-29-32(21)19-8-6-18(26)7-9-19/h6-11,13-14,17,20H,4-5,12,15H2,1-3H3,(H,27,33)(H,30,34)
InChIKeyJIMBIMWYKDBUNF-UHFFFAOYSA-N
XLogP2.79
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide?
The IUPAC name of 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide (CID 77399102) is 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide is CCCC(NC(=O)N1CC(C(=O)NC)Cc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide?
The InChIKey is JIMBIMWYKDBUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O4S/c1-4-5-20(16-10-11-28-23(13-16)37(3,35)36)30-25(34)31-15-17(24(33)27-2)12-21-22(31)14-29-32(21)19-8-6-18(26)7-9-19/h6-11,13-14,17,20H,4-5,12,15H2,1-3H3,(H,27,33)(H,30,34).
What are the key properties of 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide?
1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide has a molecular weight of 528.61 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-N-methyl-4-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4,6-dicarboxamide is sourced from PubChem (CID 77399102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).