4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one

C26H30FN5O4S — CID 71066156

IUPAC4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one
SMILESCc1cc(F)cc(-n2ncc(N3CCN(S(=O)(=O)C(C)C)CC3)c(OC3Cc4cccnc4C3)c2=O)c1
InChIInChI=1S/C26H30FN5O4S/c1-17(2)37(34,35)31-9-7-30(8-10-31)24-16-29-32(21-12-18(3)11-20(27)14-21)26(33)25(24)36-22-13-19-5-4-6-28-23(19)15-22/h4-6,11-12,14,16-17,22H,7-10,13,15H2,1-3H3
InChIKeyVHERGFOJBCHLEE-UHFFFAOYSA-N
MW527.62 g/mol
LogP2.48
Rot. Bonds6

About 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one

4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one (PubChem CID 71066156) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one
PubChem CID71066156
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one
SMILESCc1cc(F)cc(-n2ncc(N3CCN(S(=O)(=O)C(C)C)CC3)c(OC3Cc4cccnc4C3)c2=O)c1
InChIInChI=1S/C26H30FN5O4S/c1-17(2)37(34,35)31-9-7-30(8-10-31)24-16-29-32(21-12-18(3)11-20(27)14-21)26(33)25(24)36-22-13-19-5-4-6-28-23(19)15-22/h4-6,11-12,14,16-17,22H,7-10,13,15H2,1-3H3
InChIKeyVHERGFOJBCHLEE-UHFFFAOYSA-N
XLogP2.48
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one (CID 71066156) is 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one is Cc1cc(F)cc(-n2ncc(N3CCN(S(=O)(=O)C(C)C)CC3)c(OC3Cc4cccnc4C3)c2=O)c1.
What is the InChIKey of 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is VHERGFOJBCHLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-17(2)37(34,35)31-9-7-30(8-10-31)24-16-29-32(21-12-18(3)11-20(27)14-21)26(33)25(24)36-22-13-19-5-4-6-28-23(19)15-22/h4-6,11-12,14,16-17,22H,7-10,13,15H2,1-3H3.
What are the key properties of 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one?
4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 527.62 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dihydro-5H-cyclopenta[b]pyridin-6-yloxy)-2-(3-fluoro-5-methylphenyl)-5-(4-propan-2-ylsulfonylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 71066156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).