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

C21H19F3N8O — CID 171653113

IUPAC[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1cc(F)cnc1N
InChIInChI=1S/C21H19F3N8O/c1-9-2-3-10(8-31(9)20(33)14-5-12(23)7-27-17(14)25)18-29-19-13-4-11(22)6-15(24)16(13)28-21(26)32(19)30-18/h4-7,9-10H,2-3,8H2,1H3,(H2,25,27)(H2,26,28)/t9-,10+/m0/s1
InChIKeyXZBOYGVYYNMKRO-VHSXEESVSA-N
MW456.43 g/mol
LogP2.66
Rot. Bonds2

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

[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone (PubChem CID 171653113) has the molecular formula C21H19F3N8O and a molecular weight of 456.43 g/mol. Its IUPAC name is [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone
PubChem CID171653113
Molecular FormulaC21H19F3N8O
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1cc(F)cnc1N
InChIInChI=1S/C21H19F3N8O/c1-9-2-3-10(8-31(9)20(33)14-5-12(23)7-27-17(14)25)18-29-19-13-4-11(22)6-15(24)16(13)28-21(26)32(19)30-18/h4-7,9-10H,2-3,8H2,1H3,(H2,25,27)(H2,26,28)/t9-,10+/m0/s1
InChIKeyXZBOYGVYYNMKRO-VHSXEESVSA-N
XLogP2.66
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone?
The IUPAC name of [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone (CID 171653113) is [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone?
The canonical SMILES for [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone is C[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1cc(F)cnc1N.
What is the InChIKey of [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone?
The InChIKey is XZBOYGVYYNMKRO-VHSXEESVSA-N. The full InChI is InChI=1S/C21H19F3N8O/c1-9-2-3-10(8-31(9)20(33)14-5-12(23)7-27-17(14)25)18-29-19-13-4-11(22)6-15(24)16(13)28-21(26)32(19)30-18/h4-7,9-10H,2-3,8H2,1H3,(H2,25,27)(H2,26,28)/t9-,10+/m0/s1.
What are the key properties of [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone?
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone has a molecular weight of 456.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-(2-amino-5-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 171653113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).