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

C25H26ClFN4O3 — CID 142255543

IUPACethane;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
SMILESCC.COC(=O)c1cnc(CNC(=O)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1
InChIInChI=1S/C23H20ClFN4O3.C2H6/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;1-2/h2-4,7-11,21H,5-6,12H2,1H3,(H2,28,29,31);1-2H3
InChIKeyKCTYQHOXUDZJCL-UHFFFAOYSA-N
MW484.96 g/mol
LogP4.77
Rot. Bonds4

About 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

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 (PubChem CID 142255543) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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 CID142255543
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Nameethane;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
SMILESCC.COC(=O)c1cnc(CNC(=O)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1
InChIInChI=1S/C23H20ClFN4O3.C2H6/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;1-2/h2-4,7-11,21H,5-6,12H2,1H3,(H2,28,29,31);1-2H3
InChIKeyKCTYQHOXUDZJCL-UHFFFAOYSA-N
XLogP4.77
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxylate
CID 57770437
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
Methyl 6-({[1-(4-chlorobenzyl)-3-piperidinyl]amino}carbonyl)nicotinate
CID 23723262
US10323029, Generic formula 52399 IB
CID 130288127
5-chloro-6-[[[[(7-fluoro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-c]pyridin-11-yl)amino]carbonyl]amino]methyl]-N-[(3R)-1-methyl-2-oxo-3-pyrrolidinyl]-3-pyridinecarboxamide
CID 10196350
Methyl 4-[(1S)-1-({[5-chloro-2-(3-fluorobenzyl)pyridin-3-yl]carbonyl}amino)ethyl]benzoate
CID 57572329
Methyl 4-[(1S)-1-({[5-chloro-2-(4-fluorobenzyl)pyridin-3-yl]carbonyl}amino)ethyl]benzoate
CID 57572343
Methyl 6-(2-chloro-5-(2-methyl-6-(trifluoromethyl)nicotinamido)phenyl)nicotinate
CID 58614857
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COC(=O)c1cnc(CNC(=O)NC2c3cnccc3CCc3c(F)cccc32)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is KCTYQHOXUDZJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3.C2H6/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;1-2/h2-4,7-11,21H,5-6,12H2,1H3,(H2,28,29,31);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 484.96 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142255543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).