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

C23H24F4N8O — CID 171652870

IUPAC[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccc(CN)cn1.FCF
InChIInChI=1S/C22H22F2N8O.CH2F2/c1-11-2-4-13(10-31(11)21(33)17-5-3-12(8-25)9-27-17)19-29-20-15-6-14(23)7-16(24)18(15)28-22(26)32(20)30-19;2-1-3/h3,5-7,9,11,13H,2,4,8,10,25H2,1H3,(H2,26,28);1H2/t11-,13+;/m0./s1
InChIKeyMGAQSLIVLJXDEP-STEACBGWSA-N
MW504.49 g/mol
LogP3.28
Rot. Bonds3

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

[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane (PubChem CID 171652870) has the molecular formula C23H24F4N8O and a molecular weight of 504.49 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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane.

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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane
PubChem CID171652870
Molecular FormulaC23H24F4N8O
Molecular Weight504.49 g/mol
Exact Mass504.20
IUPAC Name[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane
SMILESC[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccc(CN)cn1.FCF
InChIInChI=1S/C22H22F2N8O.CH2F2/c1-11-2-4-13(10-31(11)21(33)17-5-3-12(8-25)9-27-17)19-29-20-15-6-14(23)7-16(24)18(15)28-22(26)32(20)30-19;2-1-3/h3,5-7,9,11,13H,2,4,8,10,25H2,1H3,(H2,26,28);1H2/t11-,13+;/m0./s1
InChIKeyMGAQSLIVLJXDEP-STEACBGWSA-N
XLogP3.28
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 53.28
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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane 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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane?
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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane (CID 171652870) is [(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane.
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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane?
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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane is C[C@H]1CC[C@@H](c2nc3c4cc(F)cc(F)c4nc(N)n3n2)CN1C(=O)c1ccc(CN)cn1.FCF.
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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane?
The InChIKey is MGAQSLIVLJXDEP-STEACBGWSA-N. The full InChI is InChI=1S/C22H22F2N8O.CH2F2/c1-11-2-4-13(10-31(11)21(33)17-5-3-12(8-25)9-27-17)19-29-20-15-6-14(23)7-16(24)18(15)28-22(26)32(20)30-19;2-1-3/h3,5-7,9,11,13H,2,4,8,10,25H2,1H3,(H2,26,28);1H2/t11-,13+;/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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane?
[(2S,5R)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-2-methylpiperidin-1-yl]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane has a molecular weight of 504.49 g/mol, XLogP of 3.28, 3 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]-[5-(aminomethyl)-2-pyridinyl]methanone;difluoromethane is sourced from PubChem (CID 171652870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).