[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol

C17H14Cl2F2N4O — CID 162750969

IUPAC[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CC(F)(F)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C17H14Cl2F2N4O/c18-12-2-1-11-13(24-4-3-22-9-24)5-14(23-16(11)15(12)19)25-8-17(20,21)6-10(25)7-26/h1-5,9-10,26H,6-8H2/t10-/m0/s1
InChIKeyPFHPMEKZMHYEQQ-JTQLQIEISA-N
MW399.23 g/mol
LogP3.93
Rot. Bonds3

About [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol

[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol (PubChem CID 162750969) has the molecular formula C17H14Cl2F2N4O and a molecular weight of 399.23 g/mol. Its IUPAC name is [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol
PubChem CID162750969
Molecular FormulaC17H14Cl2F2N4O
Molecular Weight399.23 g/mol
Exact Mass398.05
IUPAC Name[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CC(F)(F)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C17H14Cl2F2N4O/c18-12-2-1-11-13(24-4-3-22-9-24)5-14(23-16(11)15(12)19)25-8-17(20,21)6-10(25)7-26/h1-5,9-10,26H,6-8H2/t10-/m0/s1
InChIKeyPFHPMEKZMHYEQQ-JTQLQIEISA-N
XLogP3.93
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
7,8-dichloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-imidazol-1-ylquinoline
CID 174164707
3-[2-[(2R)-1-(6-bromo-7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]ethoxy]propanoic acid
CID 169177220
methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750893
methyl (2R,3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750287
8-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 167396104
(2S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4-methylpyrrolidine-2-carboxylic acid
CID 162750282
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
(1S,3S,5S)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 167396008
2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate
CID 162750527
7,8-dichloro-2-(2,3-dihydroindol-1-yl)-4-imidazol-1-ylquinoline
CID 174164742
(3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)pyrrolidin-3-amine
CID 162750916

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol (CID 162750969) is [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol is OC[C@@H]1CC(F)(F)CN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol?
The InChIKey is PFHPMEKZMHYEQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14Cl2F2N4O/c18-12-2-1-11-13(24-4-3-22-9-24)5-14(23-16(11)15(12)19)25-8-17(20,21)6-10(25)7-26/h1-5,9-10,26H,6-8H2/t10-/m0/s1.
What are the key properties of [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol?
[(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol has a molecular weight of 399.23 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-4,4-difluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 162750969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).