[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone

C22H21FN4O3 — CID 178115194

IUPAC[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCc1cc2c(F)c(Oc3ccnn4cc(C(=O)N5CCC(O)C5)c(C)c34)ccc2[nH]1
InChIInChI=1S/C22H21FN4O3/c1-12-9-15-17(25-12)3-4-18(20(15)23)30-19-5-7-24-27-11-16(13(2)21(19)27)22(29)26-8-6-14(28)10-26/h3-5,7,9,11,14,25,28H,6,8,10H2,1-2H3
InChIKeyGRFZHYLZPGFLPM-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.57
Rot. Bonds3

About [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 178115194) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID178115194
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCc1cc2c(F)c(Oc3ccnn4cc(C(=O)N5CCC(O)C5)c(C)c34)ccc2[nH]1
InChIInChI=1S/C22H21FN4O3/c1-12-9-15-17(25-12)3-4-18(20(15)23)30-19-5-7-24-27-11-16(13(2)21(19)27)22(29)26-8-6-14(28)10-26/h3-5,7,9,11,14,25,28H,6,8,10H2,1-2H3
InChIKeyGRFZHYLZPGFLPM-UHFFFAOYSA-N
XLogP3.57
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 178115194) is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone is Cc1cc2c(F)c(Oc3ccnn4cc(C(=O)N5CCC(O)C5)c(C)c34)ccc2[nH]1.
What is the InChIKey of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is GRFZHYLZPGFLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-12-9-15-17(25-12)3-4-18(20(15)23)30-19-5-7-24-27-11-16(13(2)21(19)27)22(29)26-8-6-14(28)10-26/h3-5,7,9,11,14,25,28H,6,8,10H2,1-2H3.
What are the key properties of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 408.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 178115194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).