acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide

C26H27F4N7O — CID 171652675

IUPACacetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide
SMILESC#C.C[C@@H](CCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)N(C)C(=O)c1ccc(C(N)C(F)F)cc1
InChIInChI=1S/C24H25F4N7O.C2H2/c1-12(34(2)23(36)14-8-6-13(7-9-14)19(29)21(27)28)4-3-5-18-31-22-16-10-15(25)11-17(26)20(16)32-24(30)35(22)33-18;1-2/h6-12,19,21H,3-5,29H2,1-2H3,(H2,30,32);1-2H/t12-,19?;/m0./s1
InChIKeyGTUZWUOENMSHNH-NXOPJEDISA-N
MW529.54 g/mol
LogP4.14
Rot. Bonds8

About acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide

acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide (PubChem CID 171652675) has the molecular formula C26H27F4N7O and a molecular weight of 529.54 g/mol. Its IUPAC name is acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Nameacetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide
PubChem CID171652675
Molecular FormulaC26H27F4N7O
Molecular Weight529.54 g/mol
Exact Mass529.22
IUPAC Nameacetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide
SMILESC#C.C[C@@H](CCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)N(C)C(=O)c1ccc(C(N)C(F)F)cc1
InChIInChI=1S/C24H25F4N7O.C2H2/c1-12(34(2)23(36)14-8-6-13(7-9-14)19(29)21(27)28)4-3-5-18-31-22-16-10-15(25)11-17(26)20(16)32-24(30)35(22)33-18;1-2/h6-12,19,21H,3-5,29H2,1-2H3,(H2,30,32);1-2H/t12-,19?;/m0./s1
InChIKeyGTUZWUOENMSHNH-NXOPJEDISA-N
XLogP4.14
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide?
The IUPAC name of acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide (CID 171652675) is acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide.
What is the SMILES notation for acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide?
The canonical SMILES for acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide is C#C.C[C@@H](CCCc1nc2c3cc(F)cc(F)c3nc(N)n2n1)N(C)C(=O)c1ccc(C(N)C(F)F)cc1.
What is the InChIKey of acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide?
The InChIKey is GTUZWUOENMSHNH-NXOPJEDISA-N. The full InChI is InChI=1S/C24H25F4N7O.C2H2/c1-12(34(2)23(36)14-8-6-13(7-9-14)19(29)21(27)28)4-3-5-18-31-22-16-10-15(25)11-17(26)20(16)32-24(30)35(22)33-18;1-2/h6-12,19,21H,3-5,29H2,1-2H3,(H2,30,32);1-2H/t12-,19?;/m0./s1.
What are the key properties of acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide?
acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide has a molecular weight of 529.54 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-(1-amino-2,2-difluoroethyl)-N-[(2S)-5-(5-amino-7,9-difluoro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 171652675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).