(2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol

C28H32F3N3O4 — CID 178008296

IUPAC(2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol
SMILESCC(C)c1ccc(Cc2ccc3c(c2)CC(C)([C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)CO)O3)cc1
InChIInChI=1S/C28H32F3N3O4/c1-16(2)19-7-4-17(5-8-19)10-18-6-9-22-20(11-18)12-27(3,38-22)26(25(37)21(36)15-35)34-24-14-32-13-23(33-24)28(29,30)31/h4-9,11,13-14,16,21,25-26,35-37H,10,12,15H2,1-3H3,(H,33,34)/t21-,25-,26+,27?/m0/s1
InChIKeyPDGKSWOLCITPKB-ZBNCUDNBSA-N
MW531.58 g/mol
LogP4.10
Rot. Bonds9

About (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol

(2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol (PubChem CID 178008296) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol.

Molecular Properties

Compound Name(2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol
PubChem CID178008296
Molecular FormulaC28H32F3N3O4
Molecular Weight531.58 g/mol
Exact Mass531.23
IUPAC Name(2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol
SMILESCC(C)c1ccc(Cc2ccc3c(c2)CC(C)([C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)CO)O3)cc1
InChIInChI=1S/C28H32F3N3O4/c1-16(2)19-7-4-17(5-8-19)10-18-6-9-22-20(11-18)12-27(3,38-22)26(25(37)21(36)15-35)34-24-14-32-13-23(33-24)28(29,30)31/h4-9,11,13-14,16,21,25-26,35-37H,10,12,15H2,1-3H3,(H,33,34)/t21-,25-,26+,27?/m0/s1
InChIKeyPDGKSWOLCITPKB-ZBNCUDNBSA-N
XLogP4.10
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol with MolForge

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Related Compounds

2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
CID 167221970
2-[4-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxymethyl]phenoxy]acetic acid
CID 170982739
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171556610
(2R,3R,4R,5S)-2-[(4-phenylphenoxy)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558333
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(4-phenylphenoxy)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558630
(2R,3R,4R,5S)-2-[[4-[4-(dihydroxymethyl)phenyl]phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558634
(3'S,4'R,5'R)-5-[(4-propan-2-ylphenyl)methyl]-5'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,6'-oxane]-3',4'-diol
CID 171558675
(2R,3R,4R,5S)-2-[[4-(4-methylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558772
4-[[(3'R,4'R,5'S)-4',5'-dihydroxy-3'-[[6-(trifluoromethyl)pyrazin-2-yl]amino]spiro[3H-1-benzofuran-2,2'-oxane]-5-yl]methyl]benzoic acid
CID 171558876
(2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 177015754
(2R,3R,4R,5S)-2-[[4-(4-ethylphenyl)phenoxy]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178008609

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol?
The IUPAC name of (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol (CID 178008296) is (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol.
What is the SMILES notation for (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol?
The canonical SMILES for (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol is CC(C)c1ccc(Cc2ccc3c(c2)CC(C)([C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)CO)O3)cc1.
What is the InChIKey of (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol?
The InChIKey is PDGKSWOLCITPKB-ZBNCUDNBSA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-16(2)19-7-4-17(5-8-19)10-18-6-9-22-20(11-18)12-27(3,38-22)26(25(37)21(36)15-35)34-24-14-32-13-23(33-24)28(29,30)31/h4-9,11,13-14,16,21,25-26,35-37H,10,12,15H2,1-3H3,(H,33,34)/t21-,25-,26+,27?/m0/s1.
What are the key properties of (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol?
(2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol has a molecular weight of 531.58 g/mol, XLogP of 4.10, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-4-[2-methyl-5-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-2-yl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]butane-1,2,3-triol is sourced from PubChem (CID 178008296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).