methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate

C24H26F3N5O4 — CID 145084028

IUPACmethyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate
SMILESCCC(CC(=O)N1c2nc(C(=O)NCC(F)(F)F)ccc2N2CC[C@H]1C2)c1cc(C(=O)OC)ccn1
InChIInChI=1S/C24H26F3N5O4/c1-3-14(18-10-15(6-8-28-18)23(35)36-2)11-20(33)32-16-7-9-31(12-16)19-5-4-17(30-21(19)32)22(34)29-13-24(25,26)27/h4-6,8,10,14,16H,3,7,9,11-13H2,1-2H3,(H,29,34)/t14?,16-/m0/s1
InChIKeyALXRYOCNCZUSJA-WMCAAGNKSA-N
MW505.50 g/mol
LogP3.06
Rot. Bonds7

About methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate

methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate (PubChem CID 145084028) has the molecular formula C24H26F3N5O4 and a molecular weight of 505.50 g/mol. Its IUPAC name is methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate
PubChem CID145084028
Molecular FormulaC24H26F3N5O4
Molecular Weight505.50 g/mol
Exact Mass505.19
IUPAC Namemethyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate
SMILESCCC(CC(=O)N1c2nc(C(=O)NCC(F)(F)F)ccc2N2CC[C@H]1C2)c1cc(C(=O)OC)ccn1
InChIInChI=1S/C24H26F3N5O4/c1-3-14(18-10-15(6-8-28-18)23(35)36-2)11-20(33)32-16-7-9-31(12-16)19-5-4-17(30-21(19)32)22(34)29-13-24(25,26)27/h4-6,8,10,14,16H,3,7,9,11-13H2,1-2H3,(H,29,34)/t14?,16-/m0/s1
InChIKeyALXRYOCNCZUSJA-WMCAAGNKSA-N
XLogP3.06
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

Ethyl 4-({3-[6-oxopyrido[2,3-E]pyrrolo[1,2-A]pyrazin-5(6H)-YL]propanoyl}amino)benzoate
CID 16018769
Ethyl 4-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
CID 16018893
Ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
CID 22553519
Methyl 2-[3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanoylamino]benzoate
CID 16018763
methyl 2-({4-[6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl]butanoyl}amino)benzoate
CID 16018889
methyl 3-[6-fluoro-3-[4-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 15952771
6-(4-tert-Butoxycarbonyl-piperazin-1-yl)-2'-fluoro-[2,4']-bipyridinyl-4-carboxylic acid methyl ester
CID 46901380
methyl 3-[6-fluoro-3-[4-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
CID 69227293
methyl 4-[[3-[[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]amino]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl]benzoate
CID 69231425
(3R,4R)-5-(pyridin-2-ylcarbamoyl)-7-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,4-methanopyrido[2,3-b][1,4]diazepin-3-yl benzoate
CID 117698332
[(9S,10R)-8-(pyridin-2-ylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl] benzoate
CID 117698334
[8-(Pyridin-2-ylcarbamoyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl] benzoate
CID 117698336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate (CID 145084028) is methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate is CCC(CC(=O)N1c2nc(C(=O)NCC(F)(F)F)ccc2N2CC[C@H]1C2)c1cc(C(=O)OC)ccn1.
What is the InChIKey of methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate?
The InChIKey is ALXRYOCNCZUSJA-WMCAAGNKSA-N. The full InChI is InChI=1S/C24H26F3N5O4/c1-3-14(18-10-15(6-8-28-18)23(35)36-2)11-20(33)32-16-7-9-31(12-16)19-5-4-17(30-21(19)32)22(34)29-13-24(25,26)27/h4-6,8,10,14,16H,3,7,9,11-13H2,1-2H3,(H,29,34)/t14?,16-/m0/s1.
What are the key properties of methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate?
methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate has a molecular weight of 505.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-oxo-1-[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-8-yl]pentan-3-yl]pyridine-4-carboxylate is sourced from PubChem (CID 145084028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).