3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H25ClF3N7O — CID 151550631

About 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 151550631) has the molecular formula C30H25ClF3N7O and a molecular weight of 592.03 g/mol. Its IUPAC name is 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 151550631
• Molecular Formula: C30H25ClF3N7O
• Molecular Weight: 592.03 g/mol
• Exact Mass: 591.18
• IUPAC Name: 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1nc2c(Cl)cc(C#Cc3cc(C(=O)Nc4ccc(CN5C=CC(C)=CN5)c(C(F)(F)F)c4)ccc3C)cn2n1
• InChI: InChI=1S/C30H25ClF3N7O/c1-18-10-11-40(36-15-18)17-23-8-9-24(14-25(23)30(32,33)34)37-28(42)22-6-4-19(2)21(13-22)7-5-20-12-26(31)27-38-29(35-3)39-41(27)16-20/h4,6,8-16,36H,17H2,1-3H3,(H,35,39)(H,37,42)
• InChIKey: QAKFVVSJSVUMAY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 86.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.03
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 151550631) is 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is CNc1nc2c(Cl)cc(C#Cc3cc(C(=O)Nc4ccc(CN5C=CC(C)=CN5)c(C(F)(F)F)c4)ccc3C)cn2n1.

What is the InChIKey of 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is QAKFVVSJSVUMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N7O/c1-18-10-11-40(36-15-18)17-23-8-9-24(14-25(23)30(32,33)34)37-28(42)22-6-4-19(2)21(13-22)7-5-20-12-26(31)27-38-29(35-3)39-41(27)16-20/h4,6,8-16,36H,17H2,1-3H3,(H,35,39)(H,37,42).

What are the key properties of 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 592.03 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[8-chloro-2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]ethynyl]-4-methyl-N-[4-[(5-methyl-1H-pyridazin-2-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 151550631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).