2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline

C35H35F3N8O2 — CID 154025169

IUPAC2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline
SMILESCOc1ccc2nc(C(F)(F)F)n(CCN3CCN(CCc4ccccn4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C35H35F3N8O2/c1-47-25-10-11-28-30(20-25)46(34(43-28)35(36,37)38)18-17-45-16-15-44(14-12-24-8-5-6-13-39-24)22-31(45)32-40-21-29(41-32)26-19-23-7-3-4-9-27(23)42-33(26)48-2/h3-11,13,19-21,31H,12,14-18,22H2,1-2H3,(H,40,41)/t31-/m0/s1
InChIKeyJTCBOJCZLMLUSF-HKBQPEDESA-N
MW656.71 g/mol
LogP6.01
Rot. Bonds10

About 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline

2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline (PubChem CID 154025169) has the molecular formula C35H35F3N8O2 and a molecular weight of 656.71 g/mol. Its IUPAC name is 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline.

Molecular Properties

Compound Name2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline
PubChem CID154025169
Molecular FormulaC35H35F3N8O2
Molecular Weight656.71 g/mol
Exact Mass656.28
IUPAC Name2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline
SMILESCOc1ccc2nc(C(F)(F)F)n(CCN3CCN(CCc4ccccn4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C35H35F3N8O2/c1-47-25-10-11-28-30(20-25)46(34(43-28)35(36,37)38)18-17-45-16-15-44(14-12-24-8-5-6-13-39-24)22-31(45)32-40-21-29(41-32)26-19-23-7-3-4-9-27(23)42-33(26)48-2/h3-11,13,19-21,31H,12,14-18,22H2,1-2H3,(H,40,41)/t31-/m0/s1
InChIKeyJTCBOJCZLMLUSF-HKBQPEDESA-N
XLogP6.01
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline with MolForge

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Related Compounds

Crenolanib
CID 10366136
Raf265
CID 11656518
2-Aminobenzimidazole, 12
CID 17755723
CP-673451
CID 10158940
N2-(4-(4-isopropylpiperazin-1-yl)-2-methoxyphenyl)-N4-(quinolin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581765
N-(3-tert-butylphenyl)-1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxybenzimidazol-2-amine
CID 16064750
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057675
4-(3,4-dihydroisoquinolin-2(1H)-yl)-9-methoxy-5H-pyrimido[5,4-b]indole
CID 942804
Lut-014
CID 138319775
6-(5-methoxy-1-methyl-1H-indol-3-yl)-5H-pyrrolo[2,3-b]pyrazine
CID 9860448
7-(5,6-Dimethoxy-2-pyridin-2-ylbenzimidazol-1-yl)quinazoline-2,4-diamine
CID 76311133
(3S)-1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 9802240

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline?
The IUPAC name of 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline (CID 154025169) is 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline.
What is the SMILES notation for 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline?
The canonical SMILES for 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline is COc1ccc2nc(C(F)(F)F)n(CCN3CCN(CCc4ccccn4)C[C@H]3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.
What is the InChIKey of 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline?
The InChIKey is JTCBOJCZLMLUSF-HKBQPEDESA-N. The full InChI is InChI=1S/C35H35F3N8O2/c1-47-25-10-11-28-30(20-25)46(34(43-28)35(36,37)38)18-17-45-16-15-44(14-12-24-8-5-6-13-39-24)22-31(45)32-40-21-29(41-32)26-19-23-7-3-4-9-27(23)42-33(26)48-2/h3-11,13,19-21,31H,12,14-18,22H2,1-2H3,(H,40,41)/t31-/m0/s1.
What are the key properties of 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline?
2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline has a molecular weight of 656.71 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[2-[(2S)-1-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethyl]-4-(2-pyridin-2-ylethyl)piperazin-2-yl]-1H-imidazol-5-yl]quinoline is sourced from PubChem (CID 154025169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).