1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one

C28H26FN5O3 — CID 56651641

IUPAC1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one
SMILESCOc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3
InChIKeyGKNWEXDLAOKVLQ-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.27
Rot. Bonds6

About 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one

1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one (PubChem CID 56651641) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one
PubChem CID56651641
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one
SMILESCOc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O
InChIInChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3
InChIKeyGKNWEXDLAOKVLQ-UHFFFAOYSA-N
XLogP4.27
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one (CID 56651641) is 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one is COc1cn(-c2ccc3c(c2F)C(C)(C)C(=O)N3CC2CC2)nc(-c2ccnn2-c2ccccc2)c1=O.
What is the InChIKey of 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one?
The InChIKey is GKNWEXDLAOKVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3.
What are the key properties of 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one?
1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one has a molecular weight of 499.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-fluoro-5-[5-methoxy-4-oxo-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 56651641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).