N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C51H48F6N12O5 — CID 143916120

About N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 143916120) has the molecular formula C51H48F6N12O5 and a molecular weight of 1023.01 g/mol. Its IUPAC name is N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• PubChem CID: 143916120
• Molecular Formula: C51H48F6N12O5
• Molecular Weight: 1023.01 g/mol
• Exact Mass: 1022.38
• IUPAC Name: N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
• SMILES: CC(C)(N)CNC(=O)c1ccc(Nc2nc3c(-c4ccc(C5CN(CCCNC(=O)c6ccc(Nc7nc8c(-c9cccc(OC(F)(F)F)c9)cccn8n7)cc6)CCO5)c(OC(F)(F)F)c4)cccn3n2)cc1
• InChI: InChI=1S/C51H48F6N12O5/c1-49(2,58)30-60-46(71)32-13-18-36(19-14-32)62-48-64-44-39(10-5-24-69(44)66-48)34-15-20-40(41(28-34)74-51(55,56)57)42-29-67(25-26-72-42)22-6-21-59-45(70)31-11-16-35(17-12-31)61-47-63-43-38(9-4-23-68(43)65-47)33-7-3-8-37(27-33)73-50(52,53)54/h3-5,7-20,23-24,27-28,42H,6,21-22,25-26,29-30,58H2,1-2H3,(H,59,70)(H,60,71)(H,61,65)(H,62,66)
• InChIKey: YHWWQGPHCRGQEG-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 199.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.01
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The IUPAC name of N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 143916120) is N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

What is the SMILES notation for N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The canonical SMILES for N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CC(C)(N)CNC(=O)c1ccc(Nc2nc3c(-c4ccc(C5CN(CCCNC(=O)c6ccc(Nc7nc8c(-c9cccc(OC(F)(F)F)c9)cccn8n7)cc6)CCO5)c(OC(F)(F)F)c4)cccn3n2)cc1.

What is the InChIKey of N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

The InChIKey is YHWWQGPHCRGQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48F6N12O5/c1-49(2,58)30-60-46(71)32-13-18-36(19-14-32)62-48-64-44-39(10-5-24-69(44)66-48)34-15-20-40(41(28-34)74-51(55,56)57)42-29-67(25-26-72-42)22-6-21-59-45(70)31-11-16-35(17-12-31)61-47-63-43-38(9-4-23-68(43)65-47)33-7-3-8-37(27-33)73-50(52,53)54/h3-5,7-20,23-24,27-28,42H,6,21-22,25-26,29-30,58H2,1-2H3,(H,59,70)(H,60,71)(H,61,65)(H,62,66).

What are the key properties of N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?

N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 1023.01 g/mol, XLogP of 9.05, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-[2-[4-[(2-amino-2-methylpropyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2-(trifluoromethoxy)phenyl]morpholin-4-yl]propyl]-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 143916120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).