acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide

C26H30FN9O — CID 171652744

IUPACacetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide
SMILESC#C.Cc1cc(F)cc2c1nc(N)n1nc(CCC[C@H](C)N(C)C(=O)c3cnc(N4CCC4)cn3)nc21
InChIInChI=1S/C24H28FN9O.C2H2/c1-14-10-16(25)11-17-21(14)30-24(26)34-22(17)29-19(31-34)7-4-6-15(2)32(3)23(35)18-12-28-20(13-27-18)33-8-5-9-33;1-2/h10-13,15H,4-9H2,1-3H3,(H2,26,30);1-2H/t15-;/m0./s1
InChIKeyIQTJYLCQJCNGKJ-RSAXXLAASA-N
MW503.59 g/mol
LogP3.04
Rot. Bonds7

About acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide

acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide (PubChem CID 171652744) has the molecular formula C26H30FN9O and a molecular weight of 503.59 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]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Nameacetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide
PubChem CID171652744
Molecular FormulaC26H30FN9O
Molecular Weight503.59 g/mol
Exact Mass503.26
IUPAC Nameacetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide
SMILESC#C.Cc1cc(F)cc2c1nc(N)n1nc(CCC[C@H](C)N(C)C(=O)c3cnc(N4CCC4)cn3)nc21
InChIInChI=1S/C24H28FN9O.C2H2/c1-14-10-16(25)11-17-21(14)30-24(26)34-22(17)29-19(31-34)7-4-6-15(2)32(3)23(35)18-12-28-20(13-27-18)33-8-5-9-33;1-2/h10-13,15H,4-9H2,1-3H3,(H2,26,30);1-2H/t15-;/m0./s1
InChIKeyIQTJYLCQJCNGKJ-RSAXXLAASA-N
XLogP3.04
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide with MolForge

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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]-5-(azetidin-1-yl)-N-methylpyrazine-2-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]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide (CID 171652744) is acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-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]-5-(azetidin-1-yl)-N-methylpyrazine-2-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]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide is C#C.Cc1cc(F)cc2c1nc(N)n1nc(CCC[C@H](C)N(C)C(=O)c3cnc(N4CCC4)cn3)nc21.
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]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide?
The InChIKey is IQTJYLCQJCNGKJ-RSAXXLAASA-N. The full InChI is InChI=1S/C24H28FN9O.C2H2/c1-14-10-16(25)11-17-21(14)30-24(26)34-22(17)29-19(31-34)7-4-6-15(2)32(3)23(35)18-12-28-20(13-27-18)33-8-5-9-33;1-2/h10-13,15H,4-9H2,1-3H3,(H2,26,30);1-2H/t15-;/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]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide?
acetylene;N-[(2S)-5-(5-amino-9-fluoro-7-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide has a molecular weight of 503.59 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 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]-5-(azetidin-1-yl)-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171652744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).