N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid

C77H70F6N18O12 — CID 123421173

About N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid

N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid (PubChem CID 123421173) has the molecular formula C77H70F6N18O12 and a molecular weight of 1553.51 g/mol. Its IUPAC name is N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid
• PubChem CID: 123421173
• Molecular Formula: C77H70F6N18O12
• Molecular Weight: 1553.51 g/mol
• Exact Mass: 1552.53
• IUPAC Name: N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid
• SMILES: C=C(O)[C@H](CC)NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.CC(=O)[C@@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4C)cc3)nnc12)C(C)C.O=C(O)CCNC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12
• InChI: InChI=1S/C27H28N6O3.C26H23F3N6O4.C24H19F3N6O5/c1-16(2)23(18(4)34)30-26(35)21-9-7-15-33-24(31-32-25(21)33)19-11-13-20(14-12-19)28-27(36)29-22-10-6-5-8-17(22)3;1-3-19(15(2)36)31-24(37)18-7-6-14-35-22(33-34-23(18)35)16-10-12-17(13-11-16)30-25(38)32-20-8-4-5-9-21(20)39-26(27,28)29;25-24(26,27)38-18-6-2-1-5-17(18)30-23(37)29-15-9-7-14(8-10-15)20-31-32-21-16(4-3-13-33(20)21)22(36)28-12-11-19(34)35/h5-16,23H,1-4H3,(H,30,35)(H2,28,29,36);4-14,19,36H,2-3H2,1H3,(H,31,37)(H2,30,32,38);1-10,13H,11-12H2,(H,28,36)(H,34,35)(H2,29,30,37)/t23-;19-;/m00./s1
• InChIKey: VGIBAYSIXUKBQE-HSBZSFBESA-N
• XLogP: 14.35
• TPSA: 394.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1553.51
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid?

The IUPAC name of N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid (CID 123421173) is N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid.

What is the SMILES notation for N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid?

The canonical SMILES for N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid is C=C(O)[C@H](CC)NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.CC(=O)[C@@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4C)cc3)nnc12)C(C)C.O=C(O)CCNC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.

What is the InChIKey of N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid?

The InChIKey is VGIBAYSIXUKBQE-HSBZSFBESA-N. The full InChI is InChI=1S/C27H28N6O3.C26H23F3N6O4.C24H19F3N6O5/c1-16(2)23(18(4)34)30-26(35)21-9-7-15-33-24(31-32-25(21)33)19-11-13-20(14-12-19)28-27(36)29-22-10-6-5-8-17(22)3;1-3-19(15(2)36)31-24(37)18-7-6-14-35-22(33-34-23(18)35)16-10-12-17(13-11-16)30-25(38)32-20-8-4-5-9-21(20)39-26(27,28)29;25-24(26,27)38-18-6-2-1-5-17(18)30-23(37)29-15-9-7-14(8-10-15)20-31-32-21-16(4-3-13-33(20)21)22(36)28-12-11-19(34)35/h5-16,23H,1-4H3,(H,30,35)(H2,28,29,36);4-14,19,36H,2-3H2,1H3,(H,31,37)(H2,30,32,38);1-10,13H,11-12H2,(H,28,36)(H,34,35)(H2,29,30,37)/t23-;19-;/m00./s1.

What are the key properties of N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid?

N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid has a molecular weight of 1553.51 g/mol, XLogP of 14.35, 23 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-hydroxypent-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;3-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123421173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).