(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid

C20H24F3N3O4 — CID 146422294

IUPAC(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid
SMILESCCO[C@@H](c1ccc([C@@H](CC)CC(=O)O)cc1Nc1cnc(OC)cn1)C(F)(F)F
InChIInChI=1S/C20H24F3N3O4/c1-4-12(9-18(27)28)13-6-7-14(19(30-5-2)20(21,22)23)15(8-13)26-16-10-25-17(29-3)11-24-16/h6-8,10-12,19H,4-5,9H2,1-3H3,(H,24,26)(H,27,28)/t12-,19-/m0/s1
InChIKeySSBHMLTVERFUBI-BUXKBTBVSA-N
MW427.42 g/mol
LogP4.84
Rot. Bonds10

About (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid

(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid (PubChem CID 146422294) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid
PubChem CID146422294
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid
SMILESCCO[C@@H](c1ccc([C@@H](CC)CC(=O)O)cc1Nc1cnc(OC)cn1)C(F)(F)F
InChIInChI=1S/C20H24F3N3O4/c1-4-12(9-18(27)28)13-6-7-14(19(30-5-2)20(21,22)23)15(8-13)26-16-10-25-17(29-3)11-24-16/h6-8,10-12,19H,4-5,9H2,1-3H3,(H,24,26)(H,27,28)/t12-,19-/m0/s1
InChIKeySSBHMLTVERFUBI-BUXKBTBVSA-N
XLogP4.84
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422270
3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
CID 146422256
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 146422262
(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[[2-(methoxymethyl)pyrimidin-5-yl]amino]phenyl]pentanoic acid
CID 146422389
3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-(4-fluoroanilino)phenyl]pentanoic acid
CID 146422227
(3S)-3-[3-[(2-methylpyrimidin-5-yl)amino]-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422230
(3S)-3-[4-[(1R)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 146422177
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
CID 146422233
3-[3-(4-chloroanilino)-4-[(1S)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422184
(3R)-3-[3-(4-cyanoanilino)-4-[(1R)-2,2,2-trifluoro-1-methoxyethyl]phenyl]pentanoic acid
CID 146422307
3-[3-[[5-(difluoromethoxy)-2-pyridinyl]amino]-4-[(1R)-1-morpholin-4-ylpropyl]phenyl]pentanoic acid
CID 146422202
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid (CID 146422294) is (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid is CCO[C@@H](c1ccc([C@@H](CC)CC(=O)O)cc1Nc1cnc(OC)cn1)C(F)(F)F.
What is the InChIKey of (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid?
The InChIKey is SSBHMLTVERFUBI-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-4-12(9-18(27)28)13-6-7-14(19(30-5-2)20(21,22)23)15(8-13)26-16-10-25-17(29-3)11-24-16/h6-8,10-12,19H,4-5,9H2,1-3H3,(H,24,26)(H,27,28)/t12-,19-/m0/s1.
What are the key properties of (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid?
(3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid has a molecular weight of 427.42 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(5-methoxypyrazin-2-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 146422294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).