5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate

C45H38Cl2F2N8O6 — CID 157253143

IUPAC5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.O=C(NCc1ncc(C(=O)O)cc1Cl)NC1c2cnccc2CCc2c(F)cccc21
InChIInChI=1S/C23H20ClFN4O3.C22H18ClFN4O3/c1-32-22(30)14-9-18(24)20(27-10-14)12-28-23(31)29-21-16-3-2-4-19(25)15(16)6-5-13-7-8-26-11-17(13)21;23-17-8-13(21(29)30)9-26-19(17)11-27-22(31)28-20-15-2-1-3-18(24)14(15)5-4-12-6-7-25-10-16(12)20/h2-4,7-11,21H,5-6,12H2,1H3,(H2,28,29,31);1-3,6-10,20H,4-5,11H2,(H,29,30)(H2,27,28,31)
InChIKeyAWOLHXXUMFFEFE-UHFFFAOYSA-N
MW895.75 g/mol
LogP7.40
Rot. Bonds8

About 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate

5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate (PubChem CID 157253143) has the molecular formula C45H38Cl2F2N8O6 and a molecular weight of 895.75 g/mol. Its IUPAC name is 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate
PubChem CID157253143
Molecular FormulaC45H38Cl2F2N8O6
Molecular Weight895.75 g/mol
Exact Mass894.23
IUPAC Name5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(CNC(=O)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.O=C(NCc1ncc(C(=O)O)cc1Cl)NC1c2cnccc2CCc2c(F)cccc21
InChIInChI=1S/C23H20ClFN4O3.C22H18ClFN4O3/c1-32-22(30)14-9-18(24)20(27-10-14)12-28-23(31)29-21-16-3-2-4-19(25)15(16)6-5-13-7-8-26-11-17(13)21;23-17-8-13(21(29)30)9-26-19(17)11-27-22(31)28-20-15-2-1-3-18(24)14(15)5-4-12-6-7-25-10-16(12)20/h2-4,7-11,21H,5-6,12H2,1H3,(H2,28,29,31);1-3,6-10,20H,4-5,11H2,(H,29,30)(H2,27,28,31)
InChIKeyAWOLHXXUMFFEFE-UHFFFAOYSA-N
XLogP7.40
TPSA197.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.75
LogP ≤ 57.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

5-chloro-6-[[[[(7-fluoro-6,11-dihydro-5H-benzo[5,6]cyclohepta-[1,2-c]pyridin-11-yl)amino]thioxomethyl]amino]methyl]-3-pyridinecarboxylic acid
CID 60046297
5-chloro-6-[[[[(7-fluoro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-c]pyridin-11-yl)amino]carbonyl]amino]methyl]-3-pyridinecarboxylic acid
CID 60046328
5-chloro-6-[[[[(7-fluoro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-c]pyridin-11-yl)amino]thioxomethyl]amino]methyl]-3-pyridinecarboxylic acid methyl ester
CID 60046333
5-chloro-6-[[[[(7-fluoro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-c]pyridin-11-yl)amino]carbonyl]amino]methyl]-3-pyridinecarboxylic Acid, Methyl Ester
CID 60046402
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(2,2,2-trifluoroethylamino)methyl]pyridine-3-carboxamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160033510
6-[[(4R)-3-[1-[4-[(6-chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 59458078
5-chloro-6-[[[[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)amino]carbonyl]-amino]methyl]-3-pyridinecarboxylic Acid
CID 60046302
Methyl 5-chloro-6-[[[[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)amino]carbonyl]amino]methyl]-3-pyridinecarboxylate
CID 60046481
6-[[3-[1-[4-[(6-Chloro-2,4-dimethylpyridine-3-carbonyl)amino]butan-2-yl]piperidin-4-yl]-2-oxo-4-phenylimidazolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 72290662
Ethane;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate
CID 142255543
5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine
CID 142255564
2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 157267894

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate (CID 157253143) is 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate is COC(=O)c1cnc(CNC(=O)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.O=C(NCc1ncc(C(=O)O)cc1Cl)NC1c2cnccc2CCc2c(F)cccc21.
What is the InChIKey of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate?
The InChIKey is AWOLHXXUMFFEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3.C22H18ClFN4O3/c1-32-22(30)14-9-18(24)20(27-10-14)12-28-23(31)29-21-16-3-2-4-19(25)15(16)6-5-13-7-8-26-11-17(13)21;23-17-8-13(21(29)30)9-26-19(17)11-27-22(31)28-20-15-2-1-3-18(24)14(15)5-4-12-6-7-25-10-16(12)20/h2-4,7-11,21H,5-6,12H2,1H3,(H2,28,29,31);1-3,6-10,20H,4-5,11H2,(H,29,30)(H2,27,28,31).
What are the key properties of 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate?
5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate has a molecular weight of 895.75 g/mol, XLogP of 7.40, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 157253143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).