[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol

C39H33F3N6O — CID 58159668

IUPAC[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
SMILESCCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)cc32)ncn1
InChIInChI=1S/C39H33F3N6O/c1-4-31-19-37(44-22-43-31)48-21-35(26-10-8-24(2)9-11-26)34-13-12-28(17-36(34)48)27-6-5-7-32(15-27)46-38(49)29-14-30(39(40,41)42)18-33(16-29)47-20-25(3)45-23-47/h5-23,38,46,49H,4H2,1-3H3
InChIKeyFUTMZBXXSPZZSE-UHFFFAOYSA-N
MW658.73 g/mol
LogP9.24
Rot. Bonds8

About [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol

[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol (PubChem CID 58159668) has the molecular formula C39H33F3N6O and a molecular weight of 658.73 g/mol. Its IUPAC name is [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
PubChem CID58159668
Molecular FormulaC39H33F3N6O
Molecular Weight658.73 g/mol
Exact Mass658.27
IUPAC Name[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol
SMILESCCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)cc32)ncn1
InChIInChI=1S/C39H33F3N6O/c1-4-31-19-37(44-22-43-31)48-21-35(26-10-8-24(2)9-11-26)34-13-12-28(17-36(34)48)27-6-5-7-32(15-27)46-38(49)29-14-30(39(40,41)42)18-33(16-29)47-20-25(3)45-23-47/h5-23,38,46,49H,4H2,1-3H3
InChIKeyFUTMZBXXSPZZSE-UHFFFAOYSA-N
XLogP9.24
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-Methyl-5-{[4-(2-phenyl-1h-imidazol-1-yl)pyrimidin-2-yl]amino}phenyl)methanol
CID 5329428
S)-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)phenylmethanol
CID 11643221
[4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indol-4-yl]phenyl]-phenylmethanol
CID 72194924
1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 658534
6-(3-(1H-indol-6-yl)benzylamino)-9-(3-hydroxypropyl)-9H-purine-2-carbonitrile
CID 44480975
[2-[3-(1-Methylindol-5-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]methanol
CID 155540184
[4-[6-(1-Methylindol-5-yl)imidazo[1,2-a]pyrazin-3-yl]phenyl]methanol
CID 155555121
{4-[2,6-Bis-((R)-3-methyl-morpholin-4-yl)-9H-purin-8-yl]-1H-indol-6-yl}-methanol
CID 71522969
US10214546, Example 62
CID 121464690
US10214546, Example 63
CID 121464692
2-[2-(1-hydroxyethyl)phenyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139488
[3-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]-2-pyridinyl]methanol
CID 162665664

Frequently Asked Questions

What is the IUPAC name of [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol (CID 58159668) is [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol is CCc1cc(-n2cc(-c3ccc(C)cc3)c3ccc(-c4cccc(NC(O)c5cc(-n6cnc(C)c6)cc(C(F)(F)F)c5)c4)cc32)ncn1.
What is the InChIKey of [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol?
The InChIKey is FUTMZBXXSPZZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F3N6O/c1-4-31-19-37(44-22-43-31)48-21-35(26-10-8-24(2)9-11-26)34-13-12-28(17-36(34)48)27-6-5-7-32(15-27)46-38(49)29-14-30(39(40,41)42)18-33(16-29)47-20-25(3)45-23-47/h5-23,38,46,49H,4H2,1-3H3.
What are the key properties of [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol?
[3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 658.73 g/mol, XLogP of 9.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(6-ethylpyrimidin-4-yl)-3-(4-methylphenyl)indol-6-yl]anilino]-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 58159668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).