6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

C26H37FN4O6S — CID 156713999

IUPAC6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCC1=C(F)CC(C)(CNC(=O)c2nn(C)c3c2CCN(CC2(S(=O)(=O)C(C)(C)C(O)CO)CC2)C3=O)C=C1
InChIInChI=1S/C26H37FN4O6S/c1-16-6-8-25(4,12-18(16)27)14-28-22(34)20-17-7-11-31(23(35)21(17)30(5)29-20)15-26(9-10-26)38(36,37)24(2,3)19(33)13-32/h6,8,19,32-33H,7,9-15H2,1-5H3,(H,28,34)
InChIKeyBCIDTSPBNYIIPQ-UHFFFAOYSA-N
MW552.67 g/mol
LogP1.44
Rot. Bonds9

About 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide

6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 156713999) has the molecular formula C26H37FN4O6S and a molecular weight of 552.67 g/mol. Its IUPAC name is 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
PubChem CID156713999
Molecular FormulaC26H37FN4O6S
Molecular Weight552.67 g/mol
Exact Mass552.24
IUPAC Name6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide
SMILESCC1=C(F)CC(C)(CNC(=O)c2nn(C)c3c2CCN(CC2(S(=O)(=O)C(C)(C)C(O)CO)CC2)C3=O)C=C1
InChIInChI=1S/C26H37FN4O6S/c1-16-6-8-25(4,12-18(16)27)14-28-22(34)20-17-7-11-31(23(35)21(17)30(5)29-20)15-26(9-10-26)38(36,37)24(2,3)19(33)13-32/h6,8,19,32-33H,7,9-15H2,1-5H3,(H,28,34)
InChIKeyBCIDTSPBNYIIPQ-UHFFFAOYSA-N
XLogP1.44
TPSA141.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?
The IUPAC name of 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide (CID 156713999) is 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?
The canonical SMILES for 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide is CC1=C(F)CC(C)(CNC(=O)c2nn(C)c3c2CCN(CC2(S(=O)(=O)C(C)(C)C(O)CO)CC2)C3=O)C=C1.
What is the InChIKey of 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?
The InChIKey is BCIDTSPBNYIIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O6S/c1-16-6-8-25(4,12-18(16)27)14-28-22(34)20-17-7-11-31(23(35)21(17)30(5)29-20)15-26(9-10-26)38(36,37)24(2,3)19(33)13-32/h6,8,19,32-33H,7,9-15H2,1-5H3,(H,28,34).
What are the key properties of 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide?
6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(3,4-dihydroxy-2-methylbutan-2-yl)sulfonylcyclopropyl]methyl]-N-[(5-fluoro-1,4-dimethylcyclohexa-2,4-dien-1-yl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 156713999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).