cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C28H32FN3O4 — CID 142593605

IUPACcyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC1CC1.CCOc1cc(-c2ncc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)nc2C)c(F)cn1
InChIInChI=1S/C25H26FN3O4.C3H6/c1-4-32-23-11-18(19(26)12-27-23)24-15(3)29-20(13-28-24)21-8-7-17-6-5-16(10-22(17)33-21)9-14(2)25(30)31;1-2-3-1/h5-6,10-14,21H,4,7-9H2,1-3H3,(H,30,31);1-3H2
InChIKeyPFXVVEPPFKZOPC-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.88
Rot. Bonds7

About cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 142593605) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Namecyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID142593605
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Namecyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC1CC1.CCOc1cc(-c2ncc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)nc2C)c(F)cn1
InChIInChI=1S/C25H26FN3O4.C3H6/c1-4-32-23-11-18(19(26)12-27-23)24-15(3)29-20(13-28-24)21-8-7-17-6-5-16(10-22(17)33-21)9-14(2)25(30)31;1-2-3-1/h5-6,10-14,21H,4,7-9H2,1-3H3,(H,30,31);1-3H2
InChIKeyPFXVVEPPFKZOPC-UHFFFAOYSA-N
XLogP5.88
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[5-(5-chloro-2-methoxy-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;cyclopropane
CID 142593690
cyclopropane;3-[2-[5-[2-(2,2-difluoroethoxy)-5-fluoro-4-pyridinyl]-3-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 142593693
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-8-fluoro-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 155124269
cyclopropane;3-[2-[4-(diethylaminomethyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016191
cyclopropane;3-[2-[3-(diethylaminomethyl)-4-(2-ethoxy-5-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016168
3-[2-[3-fluoro-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 144688790
cyclopropane;ethane;3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145015985
(2S)-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978285
3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016100
3-[(2S)-2-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978382
3-[2-[2-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978138
N-[[2-(2-ethoxy-5-fluoro-4-pyridinyl)-5-[7-(2-methylpropyl)-3,4-dihydro-2H-chromen-2-yl]phenyl]methyl]-N-ethylethanamine
CID 166978135

Frequently Asked Questions

What is the IUPAC name of cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 142593605) is cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C1CC1.CCOc1cc(-c2ncc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)nc2C)c(F)cn1.
What is the InChIKey of cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is PFXVVEPPFKZOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4.C3H6/c1-4-32-23-11-18(19(26)12-27-23)24-15(3)29-20(13-28-24)21-8-7-17-6-5-16(10-22(17)33-21)9-14(2)25(30)31;1-2-3-1/h5-6,10-14,21H,4,7-9H2,1-3H3,(H,30,31);1-3H2.
What are the key properties of cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 493.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;3-[2-[5-(2-ethoxy-5-fluoro-4-pyridinyl)-6-methylpyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 142593605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).