2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C23H18F3N3O3 — CID 52920263

IUPAC2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)
InChIKeyZTPOWDSDKMQVBU-UHFFFAOYSA-N
MW441.41 g/mol
LogP3.65
Rot. Bonds6

About 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 52920263) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID52920263
Molecular FormulaC23H18F3N3O3
Molecular Weight441.41 g/mol
Exact Mass441.13
IUPAC Name2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32)
InChIKeyZTPOWDSDKMQVBU-UHFFFAOYSA-N
XLogP3.65
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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Setipiprant
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(2-phenyl-1H-indol-1-yl)acetic acid
CID 4303053
{3-[(1E)-3-(benzylamino)-2-cyano-3-oxoprop-1-en-1-yl]-1H-indol-1-yl}acetic acid
CID 6255227
(4-oxo-5-propyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-3-yl)acetic acid
CID 22334744
2-[5-Fluoro-2-methyl-3-(naphthalen-2-ylmethyl)indol-1-yl]acetic acid
CID 11175439
2-[3-[(E)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 52920263) is 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is ZTPOWDSDKMQVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-13-18(19-8-15(24)4-6-21(19)28(13)12-23(31)32)10-17-5-7-22(30)29(27-17)11-14-2-3-16(25)9-20(14)26/h2-9H,10-12H2,1H3,(H,31,32).
What are the key properties of 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 441.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(2,4-difluorophenyl)methyl]-6-oxopyridazin-3-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 52920263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).