[(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone

C31H30F3N7O3 — CID 171652397

About [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone

[(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone (PubChem CID 171652397) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone
• PubChem CID: 171652397
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone
• SMILES: COc1ccc(CNc2nc3c(F)cc(F)cc3c3nc([C@@H]4CC[C@H](C)N(C(=O)c5ccc(F)nc5C)C4)nn23)c(OC)c1
• InChI: InChI=1S/C31H30F3N7O3/c1-16-5-6-19(15-40(16)30(42)22-9-10-26(34)36-17(22)2)28-38-29-23-11-20(32)12-24(33)27(23)37-31(41(29)39-28)35-14-18-7-8-21(43-3)13-25(18)44-4/h7-13,16,19H,5-6,14-15H2,1-4H3,(H,35,37)/t16-,19+/m0/s1
• InChIKey: UKTHYMAMPVRKHH-QFBILLFUSA-N
• XLogP: 5.44
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone?

The IUPAC name of [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone (CID 171652397) is [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone.

What is the SMILES notation for [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone?

The canonical SMILES for [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone is COc1ccc(CNc2nc3c(F)cc(F)cc3c3nc([C@@H]4CC[C@H](C)N(C(=O)c5ccc(F)nc5C)C4)nn23)c(OC)c1.

What is the InChIKey of [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone?

The InChIKey is UKTHYMAMPVRKHH-QFBILLFUSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-16-5-6-19(15-40(16)30(42)22-9-10-26(34)36-17(22)2)28-38-29-23-11-20(32)12-24(33)27(23)37-31(41(29)39-28)35-14-18-7-8-21(43-3)13-25(18)44-4/h7-13,16,19H,5-6,14-15H2,1-4H3,(H,35,37)/t16-,19+/m0/s1.

What are the key properties of [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone?

[(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone has a molecular weight of 605.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-[5-[(2,4-dimethoxyphenyl)methylamino]-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl]-2-methylpiperidin-1-yl]-(6-fluoro-2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 171652397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).