methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate

C18H15Cl2FN4O2 — CID 162750893

IUPACmethyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](F)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C18H15Cl2FN4O2/c1-27-18(26)17-12(21)4-6-25(17)14-8-13(24-7-5-22-9-24)10-2-3-11(19)15(20)16(10)23-14/h2-3,5,7-9,12,17H,4,6H2,1H3/t12-,17-/m0/s1
InChIKeyBYAYGEMYPREUNZ-SJCJKPOMSA-N
MW409.25 g/mol
LogP3.82
Rot. Bonds3

About methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate

methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate (PubChem CID 162750893) has the molecular formula C18H15Cl2FN4O2 and a molecular weight of 409.25 g/mol. Its IUPAC name is methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
PubChem CID162750893
Molecular FormulaC18H15Cl2FN4O2
Molecular Weight409.25 g/mol
Exact Mass408.06
IUPAC Namemethyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](F)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1
InChIInChI=1S/C18H15Cl2FN4O2/c1-27-18(26)17-12(21)4-6-25(17)14-8-13(24-7-5-22-9-24)10-2-3-11(19)15(20)16(10)23-14/h2-3,5,7-9,12,17H,4,6H2,1H3/t12-,17-/m0/s1
InChIKeyBYAYGEMYPREUNZ-SJCJKPOMSA-N
XLogP3.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate
CID 162750287
4-[(2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpyrrolidin-3-yl]butanoic acid
CID 174164773
methyl (2S,5R)-3-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 167396014
1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 175441445
methyl (2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]pyrrolidine-2-carboxylate
CID 175441454
2,2,2-trifluoroethyl (2S,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxypyrrolidine-2-carboxylate
CID 162750527
4-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
CID 172749227
methyl (1R,3S,5R)-2-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162751449
methyl 2-[(2R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-oxopyrrolidin-2-yl]acetate
CID 162750132
7,8-dichloro-2-[(3R)-3-fluoropyrrolidin-1-yl]-4-imidazol-1-ylquinoline
CID 174164707
(2S,3S,4R)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-hydroxy-4-methylpyrrolidine-2-carboxylic acid
CID 162750830
(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 methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate (CID 162750893) is methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](F)CCN1c1cc(-n2ccnc2)c2ccc(Cl)c(Cl)c2n1.
What is the InChIKey of methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate?
The InChIKey is BYAYGEMYPREUNZ-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O2/c1-27-18(26)17-12(21)4-6-25(17)14-8-13(24-7-5-22-9-24)10-2-3-11(19)15(20)16(10)23-14/h2-3,5,7-9,12,17H,4,6H2,1H3/t12-,17-/m0/s1.
What are the key properties of methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate?
methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate has a molecular weight of 409.25 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-(7,8-dichloro-4-imidazol-1-ylquinolin-2-yl)-3-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 162750893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).