[2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate

C25H22F2N4O3 — CID 152561012

IUPAC[2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate
SMILESCC(=O)OCN(CCc1c[nH]c2ccc(F)cc12)C(=O)c1nccnc1-c1ccc(F)c(C)c1
InChIInChI=1S/C25H22F2N4O3/c1-15-11-17(3-5-21(15)27)23-24(29-9-8-28-23)25(33)31(14-34-16(2)32)10-7-18-13-30-22-6-4-19(26)12-20(18)22/h3-6,8-9,11-13,30H,7,10,14H2,1-2H3
InChIKeyYPMNZTSNIKRYQF-UHFFFAOYSA-N
MW464.47 g/mol
LogP4.42
Rot. Bonds7

About [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate

[2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate (PubChem CID 152561012) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate.

Molecular Properties

Compound Name[2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate
PubChem CID152561012
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name[2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate
SMILESCC(=O)OCN(CCc1c[nH]c2ccc(F)cc12)C(=O)c1nccnc1-c1ccc(F)c(C)c1
InChIInChI=1S/C25H22F2N4O3/c1-15-11-17(3-5-21(15)27)23-24(29-9-8-28-23)25(33)31(14-34-16(2)32)10-7-18-13-30-22-6-4-19(26)12-20(18)22/h3-6,8-9,11-13,30H,7,10,14H2,1-2H3
InChIKeyYPMNZTSNIKRYQF-UHFFFAOYSA-N
XLogP4.42
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluorophenyl)pyrazine-2-carbonyl]amino]methyl acetate
CID 150924931
N-ethyl-3-(4-fluoro-3-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 67232481
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-phenyl-N-propylpyrazine-2-carboxamide
CID 45377349
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-phenyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
CID 45377350
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-phenyl-N-propan-2-ylpyrazine-2-carboxamide
CID 45377488
N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-N-(cyclopropylmethyl)-3-(2,3-dimethylphenyl)pyrazine-2-carboxamide
CID 67234284
N-(cyclopropylmethyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(6-fluoro-3-pyridinyl)pyridine-2-carboxamide
CID 45376144
N-(cyclopropylmethyl)-3-(2-fluoro-5-methoxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 67232730
[2-(5-fluoro-1H-indol-3-yl)ethylamino]methyl acetate
CID 151199307
N-(cyclopropylmethyl)-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-6-methoxy-3-pyridin-3-ylpyridine-2-carboxamide
CID 67394732
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 110731485

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate?
The IUPAC name of [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate (CID 152561012) is [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate.
What is the SMILES notation for [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate?
The canonical SMILES for [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate is CC(=O)OCN(CCc1c[nH]c2ccc(F)cc12)C(=O)c1nccnc1-c1ccc(F)c(C)c1.
What is the InChIKey of [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate?
The InChIKey is YPMNZTSNIKRYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-15-11-17(3-5-21(15)27)23-24(29-9-8-28-23)25(33)31(14-34-16(2)32)10-7-18-13-30-22-6-4-19(26)12-20(18)22/h3-6,8-9,11-13,30H,7,10,14H2,1-2H3.
What are the key properties of [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate?
[2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate has a molecular weight of 464.47 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-1H-indol-3-yl)ethyl-[3-(4-fluoro-3-methylphenyl)pyrazine-2-carbonyl]amino]methyl acetate is sourced from PubChem (CID 152561012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).