5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol

C38H31F3N8O4 — CID 123430457

IUPAC5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol
SMILESCC(Cc1ccc2nc(-c3c(O)cn(-c4ccccc4OC(F)(F)F)c3N)[nH]c2c1)Oc1ccccc1-n1cc(O)c(-c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C38H31F3N8O4/c1-20(52-30-12-6-4-10-26(30)48-18-28(50)32(34(48)42)36-44-22-8-2-3-9-23(22)45-36)16-21-14-15-24-25(17-21)47-37(46-24)33-29(51)19-49(35(33)43)27-11-5-7-13-31(27)53-38(39,40)41/h2-15,17-20,50-51H,16,42-43H2,1H3,(H,44,45)(H,46,47)
InChIKeyGXYKTCGRAZJWMD-UHFFFAOYSA-N
MW720.71 g/mol
LogP7.84
Rot. Bonds9

About 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol

5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol (PubChem CID 123430457) has the molecular formula C38H31F3N8O4 and a molecular weight of 720.71 g/mol. Its IUPAC name is 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol.

Molecular Properties

Compound Name5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol
PubChem CID123430457
Molecular FormulaC38H31F3N8O4
Molecular Weight720.71 g/mol
Exact Mass720.24
IUPAC Name5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol
SMILESCC(Cc1ccc2nc(-c3c(O)cn(-c4ccccc4OC(F)(F)F)c3N)[nH]c2c1)Oc1ccccc1-n1cc(O)c(-c2nc3ccccc3[nH]2)c1N
InChIInChI=1S/C38H31F3N8O4/c1-20(52-30-12-6-4-10-26(30)48-18-28(50)32(34(48)42)36-44-22-8-2-3-9-23(22)45-36)16-21-14-15-24-25(17-21)47-37(46-24)33-29(51)19-49(35(33)43)27-11-5-7-13-31(27)53-38(39,40)41/h2-15,17-20,50-51H,16,42-43H2,1H3,(H,44,45)(H,46,47)
InChIKeyGXYKTCGRAZJWMD-UHFFFAOYSA-N
XLogP7.84
TPSA178.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.71
LogP ≤ 57.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

(2-{4-[2-(2-fluoro-5-trifluoromethyl-phenylamino)-1-methyl-1H-benzoimidazol-5-yloxy]-pyridin-2-yl}-5-trifluoromethyl-1H-imidazol-4-yl)-methanol
CID 16064601
2-(4-pyrrol-1-ylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
CID 25194852
4-[2-[2-[(2,6-difluorophenyl)methyl]-3H-benzimidazol-5-yl]imidazo[1,2-a]pyridin-3-yl]-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 49832218
2-[[6-fluoro-4-(2-pyridin-2-ylethoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 53651165
2-[[6-fluoro-4-(2-pyrrolidin-1-ylethoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 53855055
2-[[6-fluoro-4-(3-morpholin-4-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 53997751
2-[[4-[2-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54114233
1-[2-[5-(1H-benzimidazol-2-yl)-6-fluoro-1-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzimidazol-4-yl]oxyethyl]imidazolidin-2-one
CID 54398981
2-[[6-fluoro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54449089
2-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54472204
2-[[6-fluoro-4-(4-imidazol-1-ylphenoxy)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 57042543
2-[5-[2-[2-[[6-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 66602359

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol?
The IUPAC name of 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol (CID 123430457) is 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol.
What is the SMILES notation for 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol?
The canonical SMILES for 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol is CC(Cc1ccc2nc(-c3c(O)cn(-c4ccccc4OC(F)(F)F)c3N)[nH]c2c1)Oc1ccccc1-n1cc(O)c(-c2nc3ccccc3[nH]2)c1N.
What is the InChIKey of 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol?
The InChIKey is GXYKTCGRAZJWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N8O4/c1-20(52-30-12-6-4-10-26(30)48-18-28(50)32(34(48)42)36-44-22-8-2-3-9-23(22)45-36)16-21-14-15-24-25(17-21)47-37(46-24)33-29(51)19-49(35(33)43)27-11-5-7-13-31(27)53-38(39,40)41/h2-15,17-20,50-51H,16,42-43H2,1H3,(H,44,45)(H,46,47).
What are the key properties of 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol?
5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol has a molecular weight of 720.71 g/mol, XLogP of 7.84, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-[1-[2-[2-amino-4-hydroxy-1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]-3H-benzimidazol-5-yl]propan-2-yloxy]phenyl]-4-(1H-benzimidazol-2-yl)pyrrol-3-ol is sourced from PubChem (CID 123430457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).