3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid

C22H24FN3O4 — CID 167563346

IUPAC3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid
SMILESCCOc1c(C2=CCOCC2)cc(F)c(N)c1Cc1ncc(C2CC2)nc1C(=O)O
InChIInChI=1S/C22H24FN3O4/c1-2-30-21-14(12-5-7-29-8-6-12)9-16(23)19(24)15(21)10-17-20(22(27)28)26-18(11-25-17)13-3-4-13/h5,9,11,13H,2-4,6-8,10,24H2,1H3,(H,27,28)
InChIKeyDYJXNPBAGZIFPF-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.57
Rot. Bonds7

About 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid

3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid (PubChem CID 167563346) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid
PubChem CID167563346
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid
SMILESCCOc1c(C2=CCOCC2)cc(F)c(N)c1Cc1ncc(C2CC2)nc1C(=O)O
InChIInChI=1S/C22H24FN3O4/c1-2-30-21-14(12-5-7-29-8-6-12)9-16(23)19(24)15(21)10-17-20(22(27)28)26-18(11-25-17)13-3-4-13/h5,9,11,13H,2-4,6-8,10,24H2,1H3,(H,27,28)
InChIKeyDYJXNPBAGZIFPF-UHFFFAOYSA-N
XLogP3.57
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyphenyl]methyl]-6-propan-2-ylpyrazine-2-carboxylic acid
CID 167590624
methyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-ethoxyanilino]pyrazine-2-carboxylate
CID 170182475
4-(2-ethoxy-4,5-difluoro-3-nitrophenyl)-3,6-dihydro-2H-pyran
CID 164850369
1-[6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]pyrazin-2-yl]ethanone
CID 175526009
tert-butyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]pyrazine-2-carboxylate
CID 170182534
6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(1,2,2-trifluoroethoxy)anilino]-N-methylsulfonylpyrazine-2-carboxamide
CID 175526006
4-(3,6-dihydro-2H-pyran-4-yl)-3-fluoroaniline
CID 22625755
5-cyclopropyl-N-[3-(3,6-dihydro-2H-pyran-4-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazin-2-amine
CID 170182527
methyl 6-cyclopropyl-3-[2-ethoxy-3-(oxan-4-yl)anilino]pyrazine-2-carboxylate
CID 170182461
methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate
CID 167439336
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
2-(3,6-dihydro-2H-pyran-4-yl)-4-fluoro-6-prop-1-en-2-ylaniline
CID 137499512

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid?
The IUPAC name of 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid (CID 167563346) is 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid is CCOc1c(C2=CCOCC2)cc(F)c(N)c1Cc1ncc(C2CC2)nc1C(=O)O.
What is the InChIKey of 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid?
The InChIKey is DYJXNPBAGZIFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-2-30-21-14(12-5-7-29-8-6-12)9-16(23)19(24)15(21)10-17-20(22(27)28)26-18(11-25-17)13-3-4-13/h5,9,11,13H,2-4,6-8,10,24H2,1H3,(H,27,28).
What are the key properties of 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid?
3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-5-(3,6-dihydro-2H-pyran-4-yl)-6-ethoxy-3-fluorophenyl]methyl]-6-cyclopropylpyrazine-2-carboxylic acid is sourced from PubChem (CID 167563346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).