2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate

C33H22Cl2F2N4O4 — CID 157066691

IUPAC2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cnc3cc(F)c(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cnc3cc(F)c(Cl)cc3c2)c1
InChIInChI=1S/C17H12ClFN2O2.C16H10ClFN2O2/c1-23-17(22)11-2-3-20-13(6-11)5-10-4-12-7-14(18)15(19)8-16(12)21-9-10;17-13-6-11-3-9(8-20-15(11)7-14(13)18)4-12-5-10(16(21)22)1-2-19-12/h2-4,6-9H,5H2,1H3;1-3,5-8H,4H2,(H,21,22)
InChIKeyABYMDLMKHZTKFI-UHFFFAOYSA-N
MW647.47 g/mol
LogP7.51
Rot. Bonds6

About 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate

2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate (PubChem CID 157066691) has the molecular formula C33H22Cl2F2N4O4 and a molecular weight of 647.47 g/mol. Its IUPAC name is 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate
PubChem CID157066691
Molecular FormulaC33H22Cl2F2N4O4
Molecular Weight647.47 g/mol
Exact Mass646.10
IUPAC Name2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Cc2cnc3cc(F)c(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cnc3cc(F)c(Cl)cc3c2)c1
InChIInChI=1S/C17H12ClFN2O2.C16H10ClFN2O2/c1-23-17(22)11-2-3-20-13(6-11)5-10-4-12-7-14(18)15(19)8-16(12)21-9-10;17-13-6-11-3-9(8-20-15(11)7-14(13)18)4-12-5-10(16(21)22)1-2-19-12/h2-4,6-9H,5H2,1H3;1-3,5-8H,4H2,(H,21,22)
InChIKeyABYMDLMKHZTKFI-UHFFFAOYSA-N
XLogP7.51
TPSA115.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.47
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(4'-(4-Carboxy-6-chloro-2-quinolinyl)[1,1'-biphenyl]-4-yl)-6-chloro-4-quinolinecarboxylic acid
CID 427265
5-(3-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25252993
Methyl 5-(4-chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylate
CID 57401422
5-[(3-Chlorophenyl)methyl]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57399602
6-Chloro-2-[4-(2-chloro-3-pyridinyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 145967579
2-[4-(2-Chloro-3-pyridinyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 145967629
2-[4-(2-Chloro-3-pyridinyl)phenyl]quinoline-4-carboxylic acid
CID 145968283
2-(4-(2-Chloropyridin-3-yl)phenyl)-6-fluoro-3-methylquinoline-4-carboxylic acid
CID 145968438
6-Chloro-2-[4-(2-fluoro-3-pyridinyl)phenyl]-3-methylquinoline-4-carboxylic acid
CID 145968738
Ethyl 6,8-dichloro-2-(pyridin-3-yl)quinoline-4-carboxylate
CID 230598
6-Chloro-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 67384301
Methyl 2-chloropyridine-4-carboxylate;methyl 2-[6-(trifluoromethyl)pyridin-3-yl]pyridine-4-carboxylate;hydrochloride
CID 87129249

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate?
The IUPAC name of 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate (CID 157066691) is 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate.
What is the SMILES notation for 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate?
The canonical SMILES for 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate is COC(=O)c1ccnc(Cc2cnc3cc(F)c(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2cnc3cc(F)c(Cl)cc3c2)c1.
What is the InChIKey of 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate?
The InChIKey is ABYMDLMKHZTKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O2.C16H10ClFN2O2/c1-23-17(22)11-2-3-20-13(6-11)5-10-4-12-7-14(18)15(19)8-16(12)21-9-10;17-13-6-11-3-9(8-20-15(11)7-14(13)18)4-12-5-10(16(21)22)1-2-19-12/h2-4,6-9H,5H2,1H3;1-3,5-8H,4H2,(H,21,22).
What are the key properties of 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate?
2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate has a molecular weight of 647.47 g/mol, XLogP of 7.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylic acid;methyl 2-[(6-chloro-7-fluoroquinolin-3-yl)methyl]pyridine-4-carboxylate is sourced from PubChem (CID 157066691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).