2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide

C18H19F3N4O3 — CID 122698025

IUPAC2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide
SMILESCn1ccc(OCCOc2cc3c(CCNC(=O)C(F)F)c[nH]c3cc2F)n1
InChIInChI=1S/C18H19F3N4O3/c1-25-5-3-16(24-25)28-7-6-27-15-8-12-11(2-4-22-18(26)17(20)21)10-23-14(12)9-13(15)19/h3,5,8-10,17,23H,2,4,6-7H2,1H3,(H,22,26)
InChIKeyBWVOLQYCKKYMRB-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.42
Rot. Bonds9

About 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide

2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide (PubChem CID 122698025) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide
PubChem CID122698025
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide
SMILESCn1ccc(OCCOc2cc3c(CCNC(=O)C(F)F)c[nH]c3cc2F)n1
InChIInChI=1S/C18H19F3N4O3/c1-25-5-3-16(24-25)28-7-6-27-15-8-12-11(2-4-22-18(26)17(20)21)10-23-14(12)9-13(15)19/h3,5,8-10,17,23H,2,4,6-7H2,1H3,(H,22,26)
InChIKeyBWVOLQYCKKYMRB-UHFFFAOYSA-N
XLogP2.42
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-((1S,2R)-2-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-2-(3-methoxyphenyl)-1-methylethyl)acetamide
CID 24825740
N-Acetyl-5-benzyloxytryptamine
CID 563605
Efppea
CID 24954989
2,2,2-Trifluoro-N-[(1r,2s)-1-{[1-(4-Fluorophenyl)-1h-Indazol-5-Yl]oxy}-1-Phenylpropan-2-Yl]acetamide
CID 25013322
Azd-2906
CID 25013811
2,2,2-Trifluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 594980
5-Heat
CID 10849065
(2s)-N-[4-[1-Methyl-3-(1-Methylpyrazol-4-Yl)indol-5-Yl]oxyphenyl]pyrrolidine-2-Carboxamide
CID 91668557
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethoxy}-1H-indol-3-yl)-ethylamine
CID 10809674
2-(5-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexyloxy}-1H-indol-3-yl)-ethylamine
CID 10836606
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-N-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-ethyl}-acetamide
CID 11797158
N-[2-(4-ethyl-10-oxa-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-3-yl)ethyl]propanamide
CID 24954990

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide (CID 122698025) is 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide is Cn1ccc(OCCOc2cc3c(CCNC(=O)C(F)F)c[nH]c3cc2F)n1.
What is the InChIKey of 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is BWVOLQYCKKYMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-25-5-3-16(24-25)28-7-6-27-15-8-12-11(2-4-22-18(26)17(20)21)10-23-14(12)9-13(15)19/h3,5,8-10,17,23H,2,4,6-7H2,1H3,(H,22,26).
What are the key properties of 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide?
2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 396.37 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-[6-fluoro-5-[2-(1-methylpyrazol-3-yl)oxyethoxy]-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 122698025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).