4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one

C24H18F5N5O2 — CID 163385332

IUPAC4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4ccn(CCC(F)(F)F)c4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIInChI=1S/C24H18F5N5O2/c1-32-13-15-12-16(4-7-18(15)30-32)34-22(35)20(14-2-5-17(6-3-14)36-23(25)26)21-19(31-34)8-10-33(21)11-9-24(27,28)29/h2-8,10,12-13,23H,9,11H2,1H3
InChIKeyJOBLYEOSPZSUIF-UHFFFAOYSA-N
MW503.43 g/mol
LogP5.29
Rot. Bonds6

About 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one

4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one (PubChem CID 163385332) has the molecular formula C24H18F5N5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one
PubChem CID163385332
Molecular FormulaC24H18F5N5O2
Molecular Weight503.43 g/mol
Exact Mass503.14
IUPAC Name4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4ccn(CCC(F)(F)F)c4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIInChI=1S/C24H18F5N5O2/c1-32-13-15-12-16(4-7-18(15)30-32)34-22(35)20(14-2-5-17(6-3-14)36-23(25)26)21-19(31-34)8-10-33(21)11-9-24(27,28)29/h2-8,10,12-13,23H,9,11H2,1H3
InChIKeyJOBLYEOSPZSUIF-UHFFFAOYSA-N
XLogP5.29
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one (CID 163385332) is 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one is Cn1cc2cc(-n3nc4ccn(CCC(F)(F)F)c4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one?
The InChIKey is JOBLYEOSPZSUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O2/c1-32-13-15-12-16(4-7-18(15)30-32)34-22(35)20(14-2-5-17(6-3-14)36-23(25)26)21-19(31-34)8-10-33(21)11-9-24(27,28)29/h2-8,10,12-13,23H,9,11H2,1H3.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one?
4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one has a molecular weight of 503.43 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-2-(2-methylindazol-5-yl)-5-(3,3,3-trifluoropropyl)pyrrolo[3,2-c]pyridazin-3-one is sourced from PubChem (CID 163385332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).