(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

C28H29F2N3O4 — CID 155124269

IUPAC(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
SMILESCCOc1cc(-c2ncc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)nc2C)c(F)cn1
InChIInChI=1S/C28H29F2N3O4/c1-4-36-23-11-19(20(29)12-31-23)26-15(3)33-21(13-32-26)22-10-8-17-7-9-18(25(30)27(17)37-22)24(16-5-6-16)14(2)28(34)35/h7,9,11-14,16,22,24H,4-6,8,10H2,1-3H3,(H,34,35)/t14-,22-,24-/m0/s1
InChIKeyDDYFJZOCFRKQIZ-FKIJXQQXSA-N
MW509.55 g/mol
LogP5.80
Rot. Bonds8

About (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

(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 (PubChem CID 155124269) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155124269
Molecular FormulaC28H29F2N3O4
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name(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
SMILESCCOc1cc(-c2ncc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)nc2C)c(F)cn1
InChIInChI=1S/C28H29F2N3O4/c1-4-36-23-11-19(20(29)12-31-23)26-15(3)33-21(13-32-26)22-10-8-17-7-9-18(25(30)27(17)37-22)24(16-5-6-16)14(2)28(34)35/h7,9,11-14,16,22,24H,4-6,8,10H2,1-3H3,(H,34,35)/t14-,22-,24-/m0/s1
InChIKeyDDYFJZOCFRKQIZ-FKIJXQQXSA-N
XLogP5.80
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc(-c2ncc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)c(F)c4O3)nc2C)c(F)cn1.
What is the InChIKey of (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?
The InChIKey is DDYFJZOCFRKQIZ-FKIJXQQXSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c1-4-36-23-11-19(20(29)12-31-23)26-15(3)33-21(13-32-26)22-10-8-17-7-9-18(25(30)27(17)37-22)24(16-5-6-16)14(2)28(34)35/h7,9,11-14,16,22,24H,4-6,8,10H2,1-3H3,(H,34,35)/t14-,22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.55 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155124269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).