acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide

C29H35FN8O2 — CID 171652964

About acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide

acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide (PubChem CID 171652964) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide
• PubChem CID: 171652964
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide
• SMILES: C#C.CCC1(O)CN(c2ccc(C(=O)N(C)[C@@H](C)CCCc3nc4c5cc(F)cc(C)c5nc(N)n4n3)cn2)C1
• InChI: InChI=1S/C27H33FN8O2.C2H2/c1-5-27(38)14-35(15-27)22-10-9-18(13-30-22)25(37)34(4)17(3)7-6-8-21-31-24-20-12-19(28)11-16(2)23(20)32-26(29)36(24)33-21;1-2/h9-13,17,38H,5-8,14-15H2,1-4H3,(H2,29,32);1-2H/t17-;/m0./s1
• InChIKey: WYWSSBMDEBSPCR-LMOVPXPDSA-N
• XLogP: 3.40
• TPSA: 125.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide?

The IUPAC name of acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide (CID 171652964) is acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide.

What is the SMILES notation for acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide?

The canonical SMILES for acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide is C#C.CCC1(O)CN(c2ccc(C(=O)N(C)[C@@H](C)CCCc3nc4c5cc(F)cc(C)c5nc(N)n4n3)cn2)C1.

What is the InChIKey of acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide?

The InChIKey is WYWSSBMDEBSPCR-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H33FN8O2.C2H2/c1-5-27(38)14-35(15-27)22-10-9-18(13-30-22)25(37)34(4)17(3)7-6-8-21-31-24-20-12-19(28)11-16(2)23(20)32-26(29)36(24)33-21;1-2/h9-13,17,38H,5-8,14-15H2,1-4H3,(H2,29,32);1-2H/t17-;/m0./s1.

What are the key properties of acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide?

acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide has a molecular weight of 546.65 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-6-(3-ethyl-3-hydroxyazetidin-1-yl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 171652964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).