4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol

C27H22ClF6N7O — CID 162069391

IUPAC4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
SMILESCn1cnc2c(Cl)nc3cc(C(F)(F)F)ccc3c21.Cn1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3c21
InChIInChI=1S/C15H15F3N4O.C12H7ClF3N3/c1-22-8-20-12-13(22)10-4-3-9(15(16,17)18)7-11(10)21-14(12)19-5-2-6-23;1-19-5-17-9-10(19)7-3-2-6(12(14,15)16)4-8(7)18-11(9)13/h3-4,7-8,23H,2,5-6H2,1H3,(H,19,21);2-5H,1H3
InChIKeyZAWJPFHNFFDCMA-UHFFFAOYSA-N
MW609.96 g/mol
LogP6.73
Rot. Bonds4

About 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol

4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol (PubChem CID 162069391) has the molecular formula C27H22ClF6N7O and a molecular weight of 609.96 g/mol. Its IUPAC name is 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
PubChem CID162069391
Molecular FormulaC27H22ClF6N7O
Molecular Weight609.96 g/mol
Exact Mass609.15
IUPAC Name4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
SMILESCn1cnc2c(Cl)nc3cc(C(F)(F)F)ccc3c21.Cn1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3c21
InChIInChI=1S/C15H15F3N4O.C12H7ClF3N3/c1-22-8-20-12-13(22)10-4-3-9(15(16,17)18)7-11(10)21-14(12)19-5-2-6-23;1-19-5-17-9-10(19)7-3-2-6(12(14,15)16)4-8(7)18-11(9)13/h3-4,7-8,23H,2,5-6H2,1H3,(H,19,21);2-5H,1H3
InChIKeyZAWJPFHNFFDCMA-UHFFFAOYSA-N
XLogP6.73
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(R)-1-[6-[(2-Chloro-6-methylphenyl)amino]imidazo[1,5-a]pyrido[3,2-e]pyrazin-2-yl]-3-pyrrolidinol
CID 11165344
(S)-1-[6-[(2-Chloro-6-methylphenyl)amino]imidazo[1,5-a]pyrido[3,2-e]pyrazin-2-yl]-3-pyrrolidinol
CID 11223168
7-[2-[5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-pyridinyl]ethyl]-N-methylquinolin-2-amine
CID 166039026
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-8-[[3-(trifluoromethyl)quinolin-6-yl]methyl]-7H-purin-6-amine
CID 124184073
4-chloro-2-phenyl-1-[2-(4-piperidyl)ethyl]-1H-imidazo[4,5-c]quinoline
CID 9930351
2-[[2-(Isoquinolin-1-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117082218
6-N-propyl-2-N-quinolin-6-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117091616
2-[[2-(Quinolin-6-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117092235
6-chloro-2-(quinolin-8-yl)-N-(3-(trifluoromethyl)phenyl)imidazo[1,2-a]pyridin-3-amine
CID 3529883
4-Chloro-1-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)imidazo[4,5-c]quinoline
CID 9951944
3-[[3-Amino-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl]amino]propan-1-ol
CID 11409968
N-[2-(2-chlorophenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]quinazolin-4-amine
CID 11691999

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The IUPAC name of 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol (CID 162069391) is 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol is Cn1cnc2c(Cl)nc3cc(C(F)(F)F)ccc3c21.Cn1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3c21.
What is the InChIKey of 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The InChIKey is ZAWJPFHNFFDCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O.C12H7ClF3N3/c1-22-8-20-12-13(22)10-4-3-9(15(16,17)18)7-11(10)21-14(12)19-5-2-6-23;1-19-5-17-9-10(19)7-3-2-6(12(14,15)16)4-8(7)18-11(9)13/h3-4,7-8,23H,2,5-6H2,1H3,(H,19,21);2-5H,1H3.
What are the key properties of 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol has a molecular weight of 609.96 g/mol, XLogP of 6.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinoline;3-[[1-methyl-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 162069391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).