6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide

C21H19FN4O3S — CID 150704406

IUPAC6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(C#Cc2nn(-c3ccc(F)cc3)c3c2CO[C@@H](C)C3)nc1
InChIInChI=1S/C21H19FN4O3S/c1-14-11-21-19(13-29-14)20(25-26(21)17-7-3-15(22)4-8-17)10-6-16-5-9-18(12-24-16)30(27,28)23-2/h3-5,7-9,12,14,23H,11,13H2,1-2H3/t14-/m0/s1
InChIKeyJMOGMOMTYYQBJQ-AWEZNQCLSA-N
MW426.47 g/mol
LogP2.18
Rot. Bonds3

About 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide

6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide (PubChem CID 150704406) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide
PubChem CID150704406
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(C#Cc2nn(-c3ccc(F)cc3)c3c2CO[C@@H](C)C3)nc1
InChIInChI=1S/C21H19FN4O3S/c1-14-11-21-19(13-29-14)20(25-26(21)17-7-3-15(22)4-8-17)10-6-16-5-9-18(12-24-16)30(27,28)23-2/h3-5,7-9,12,14,23H,11,13H2,1-2H3/t14-/m0/s1
InChIKeyJMOGMOMTYYQBJQ-AWEZNQCLSA-N
XLogP2.18
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide?
The IUPAC name of 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide (CID 150704406) is 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide?
The canonical SMILES for 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide is CNS(=O)(=O)c1ccc(C#Cc2nn(-c3ccc(F)cc3)c3c2CO[C@@H](C)C3)nc1.
What is the InChIKey of 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide?
The InChIKey is JMOGMOMTYYQBJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-14-11-21-19(13-29-14)20(25-26(21)17-7-3-15(22)4-8-17)10-6-16-5-9-18(12-24-16)30(27,28)23-2/h3-5,7-9,12,14,23H,11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide?
6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide has a molecular weight of 426.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]ethynyl]-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 150704406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).