1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol

C18H18ClFN4O3 — CID 144894127

IUPAC1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol
SMILESC=C(O)c1c[nH]c2ncc(OC(C)c3c(OCCN)ccc(F)c3Cl)nc12
InChIInChI=1S/C18H18ClFN4O3/c1-9(25)11-7-22-18-17(11)24-14(8-23-18)27-10(2)15-13(26-6-5-21)4-3-12(20)16(15)19/h3-4,7-8,10,25H,1,5-6,21H2,2H3,(H,22,23)
InChIKeyJOMUNYOSIWWTGG-UHFFFAOYSA-N
MW392.82 g/mol
LogP3.76
Rot. Bonds7

About 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol

1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol (PubChem CID 144894127) has the molecular formula C18H18ClFN4O3 and a molecular weight of 392.82 g/mol. Its IUPAC name is 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol.

Molecular Properties

Compound Name1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol
PubChem CID144894127
Molecular FormulaC18H18ClFN4O3
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC Name1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol
SMILESC=C(O)c1c[nH]c2ncc(OC(C)c3c(OCCN)ccc(F)c3Cl)nc12
InChIInChI=1S/C18H18ClFN4O3/c1-9(25)11-7-22-18-17(11)24-14(8-23-18)27-10(2)15-13(26-6-5-21)4-3-12(20)16(15)19/h3-4,7-8,10,25H,1,5-6,21H2,2H3,(H,22,23)
InChIKeyJOMUNYOSIWWTGG-UHFFFAOYSA-N
XLogP3.76
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[1-(2-chloro-5-fluorophenyl)ethoxy]-5-(1H-pyrrolo[3,2-b]pyridin-3-yl)pyridin-2-amine
CID 146185127
[8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390912
[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67412556
2-[3-(3-chloro-4-methylphenoxy)propyl]-6-methyl-1H-imidazo[4,5-b]pyridine
CID 145420177
2-[[(3S,4R)-4-fluoro-1-[(2-methoxyphenyl)methyl]pyrrolidin-3-yl]oxymethyl]-3H-imidazo[4,5-c]pyridine
CID 75410534
US20240116947, Example 17
CID 163287426
2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]-5-fluoropyrimidin-4-amine
CID 11641078
3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(6-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
CID 21110799
3-[[4-(1H-benzimidazol-2-ylmethoxy)-2-chloro-5-fluorophenyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 24956649
4-[(R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-1H-pyrrolo[2,3-c]pyridin-5-ylamine
CID 53379346
6-chloro-2-[ethoxy-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-1H-imidazo[4,5-b]pyridine
CID 54673118
2-[[5-chloro-2-fluoro-4-[(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenoxy]methyl]-1H-benzimidazole
CID 70809232

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol?
The IUPAC name of 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol (CID 144894127) is 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol.
What is the SMILES notation for 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol?
The canonical SMILES for 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol is C=C(O)c1c[nH]c2ncc(OC(C)c3c(OCCN)ccc(F)c3Cl)nc12.
What is the InChIKey of 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol?
The InChIKey is JOMUNYOSIWWTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O3/c1-9(25)11-7-22-18-17(11)24-14(8-23-18)27-10(2)15-13(26-6-5-21)4-3-12(20)16(15)19/h3-4,7-8,10,25H,1,5-6,21H2,2H3,(H,22,23).
What are the key properties of 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol?
1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol has a molecular weight of 392.82 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[6-(2-aminoethoxy)-2-chloro-3-fluorophenyl]ethoxy]-5H-pyrrolo[2,3-b]pyrazin-7-yl]ethenol is sourced from PubChem (CID 144894127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).