DBHWVNYFXCTMKY-UHFFFAOYSA-N

C₂₉H₂₆F₃N₇O₂ — CID 51036738

About DBHWVNYFXCTMKY-UHFFFAOYSA-N

DBHWVNYFXCTMKY-UHFFFAOYSA-N (PubChem CID 51036738) has the molecular formula C₂₉H₂₆F₃N₇O₂ and a molecular weight of 561.57 g/mol. Its IUPAC name is 3-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.

Molecular Properties

• Compound Name: DBHWVNYFXCTMKY-UHFFFAOYSA-N
• PubChem CID: 51036738
• Molecular Formula: C₂₉H₂₆F₃N₇O₂
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.21
• IUPAC Name: 3-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one
• SMILES: CC(=O)N1CCN(c2ccc(-n3c(-c4cc(-c5cnc6[nH]ccc6c5)ccn4)cn(C)c3=O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H26F3N7O2/c1-18(40)37-9-11-38(12-10-37)25-4-3-22(15-23(25)29(30,31)32)39-26(17-36(2)28(39)41)24-14-19(5-7-33-24)21-13-20-6-8-34-27(20)35-16-21/h3-8,13-17H,9-12H2,1-2H3,(H,34,35)
• InChIKey: DBHWVNYFXCTMKY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 92.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of DBHWVNYFXCTMKY-UHFFFAOYSA-N?

The IUPAC name of DBHWVNYFXCTMKY-UHFFFAOYSA-N (CID 51036738) is 3-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1-methyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]imidazol-2-one.

What is the SMILES notation for DBHWVNYFXCTMKY-UHFFFAOYSA-N?

The canonical SMILES for DBHWVNYFXCTMKY-UHFFFAOYSA-N is CC(=O)N1CCN(c2ccc(-n3c(-c4cc(-c5cnc6[nH]ccc6c5)ccn4)cn(C)c3=O)cc2C(F)(F)F)CC1.

What is the InChIKey of DBHWVNYFXCTMKY-UHFFFAOYSA-N?

The InChIKey is DBHWVNYFXCTMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-18(40)37-9-11-38(12-10-37)25-4-3-22(15-23(25)29(30,31)32)39-26(17-36(2)28(39)41)24-14-19(5-7-33-24)21-13-20-6-8-34-27(20)35-16-21/h3-8,13-17H,9-12H2,1-2H3,(H,34,35).

What are the key properties of DBHWVNYFXCTMKY-UHFFFAOYSA-N?

DBHWVNYFXCTMKY-UHFFFAOYSA-N has a molecular weight of 561.57 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for DBHWVNYFXCTMKY-UHFFFAOYSA-N is sourced from PubChem (CID 51036738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 51036738 — identifiers, structure, computed properties (public domain)

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