ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C52H49F3N12O8 — CID 123765519

IUPACethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCC(=O)CNC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.CCOC(=O)[C@@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4C)cc3)nnc12)C(C)C
InChIInChI=1S/C28H30N6O4.C24H19F3N6O4/c1-5-38-27(36)23(17(2)3)31-26(35)21-10-8-16-34-24(32-33-25(21)34)19-12-14-20(15-13-19)29-28(37)30-22-11-7-6-9-18(22)4;1-14(34)13-28-22(35)17-5-4-12-33-20(31-32-21(17)33)15-8-10-16(11-9-15)29-23(36)30-18-6-2-3-7-19(18)37-24(25,26)27/h6-17,23H,5H2,1-4H3,(H,31,35)(H2,29,30,37);2-12H,13H2,1H3,(H,28,35)(H2,29,30,36)/t23-;/m0./s1
InChIKeyZMDWCQJAYTYJCT-BQAIUKQQSA-N
MW1027.03 g/mol
LogP8.92
Rot. Bonds15

About ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 123765519) has the molecular formula C52H49F3N12O8 and a molecular weight of 1027.03 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID123765519
Molecular FormulaC52H49F3N12O8
Molecular Weight1027.03 g/mol
Exact Mass1026.37
IUPAC Nameethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCC(=O)CNC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.CCOC(=O)[C@@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4C)cc3)nnc12)C(C)C
InChIInChI=1S/C28H30N6O4.C24H19F3N6O4/c1-5-38-27(36)23(17(2)3)31-26(35)21-10-8-16-34-24(32-33-25(21)34)19-12-14-20(15-13-19)29-28(37)30-22-11-7-6-9-18(22)4;1-14(34)13-28-22(35)17-5-4-12-33-20(31-32-21(17)33)15-8-10-16(11-9-15)29-23(36)30-18-6-2-3-7-19(18)37-24(25,26)27/h6-17,23H,5H2,1-4H3,(H,31,35)(H2,29,30,37);2-12H,13H2,1H3,(H,28,35)(H2,29,30,36)/t23-;/m0./s1
InChIKeyZMDWCQJAYTYJCT-BQAIUKQQSA-N
XLogP8.92
TPSA253.44 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001027.03
LogP ≤ 58.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 123765519) is ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is CC(=O)CNC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.CCOC(=O)[C@@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4C)cc3)nnc12)C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is ZMDWCQJAYTYJCT-BQAIUKQQSA-N. The full InChI is InChI=1S/C28H30N6O4.C24H19F3N6O4/c1-5-38-27(36)23(17(2)3)31-26(35)21-10-8-16-34-24(32-33-25(21)34)19-12-14-20(15-13-19)29-28(37)30-22-11-7-6-9-18(22)4;1-14(34)13-28-22(35)17-5-4-12-33-20(31-32-21(17)33)15-8-10-16(11-9-15)29-23(36)30-18-6-2-3-7-19(18)37-24(25,26)27/h6-17,23H,5H2,1-4H3,(H,31,35)(H2,29,30,37);2-12H,13H2,1H3,(H,28,35)(H2,29,30,36)/t23-;/m0./s1.
What are the key properties of ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 1027.03 g/mol, XLogP of 8.92, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoate;N-(2-oxopropyl)-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 123765519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).