HTLDACOBLMATOH-UHFFFAOYSA-N

C₂₈H₂₇F₃N₁₀O₃ — CID 118621000

About HTLDACOBLMATOH-UHFFFAOYSA-N

HTLDACOBLMATOH-UHFFFAOYSA-N (PubChem CID 118621000) has the molecular formula C₂₈H₂₇F₃N₁₀O₃ and a molecular weight of 608.59 g/mol. Its IUPAC name is 1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: HTLDACOBLMATOH-UHFFFAOYSA-N
• PubChem CID: 118621000
• Molecular Formula: C₂₈H₂₇F₃N₁₀O₃
• Molecular Weight: 608.59 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccccn1)c1cn(CCCCc2cc3c(-c4cncnc4)c(C4CC4)[nH]c3nn2)nn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N10O.C2HF3O2/c37-26(30-14-20-6-1-3-9-29-20)22-15-36(35-33-22)10-4-2-5-19-11-21-23(18-12-27-16-28-13-18)24(17-7-8-17)31-25(21)34-32-19;3-2(4,5)1(6)7/h1,3,6,9,11-13,15-17H,2,4-5,7-8,10,14H2,(H,30,37)(H,31,34);(H,6,7)
• InChIKey: HTLDACOBLMATOH-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 177.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of HTLDACOBLMATOH-UHFFFAOYSA-N (CID 118621000) is 1-[4-(6-cyclopropyl-5-pyrimidin-5-yl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for HTLDACOBLMATOH-UHFFFAOYSA-N is O=C(NCc1ccccn1)c1cn(CCCCc2cc3c(-c4cncnc4)c(C4CC4)[nH]c3nn2)nn1.O=C(O)C(F)(F)F.

What is the InChIKey of HTLDACOBLMATOH-UHFFFAOYSA-N?

The InChIKey is HTLDACOBLMATOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N10O.C2HF3O2/c37-26(30-14-20-6-1-3-9-29-20)22-15-36(35-33-22)10-4-2-5-19-11-21-23(18-12-27-16-28-13-18)24(17-7-8-17)31-25(21)34-32-19;3-2(4,5)1(6)7/h1,3,6,9,11-13,15-17H,2,4-5,7-8,10,14H2,(H,30,37)(H,31,34);(H,6,7).

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

HTLDACOBLMATOH-UHFFFAOYSA-N has a molecular weight of 608.59 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for HTLDACOBLMATOH-UHFFFAOYSA-N is sourced from PubChem (CID 118621000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118621000 — identifiers, structure, computed properties (public domain)

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