acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide

About acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide

acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 171652399) has the molecular formula C24H32FN7O2 and a molecular weight of 469.57 g/mol. Its IUPAC name is acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name	acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID	171652399
Molecular Formula	C24H32FN7O2
Molecular Weight	469.57 g/mol
Exact Mass	469.26
IUPAC Name	acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide
SMILES	C#C.COc1cc2nc(N)n3nc(CCC[C@H](C)N(C)C(=O)[C@H]4CCCNC4)nc3c2cc1F
InChI	InChI=1S/C22H30FN7O2.C2H2/c1-13(29(2)21(31)14-7-5-9-25-12-14)6-4-8-19-27-20-15-10-16(23)18(32-3)11-17(15)26-22(24)30(20)28-19;1-2/h10-11,13-14,25H,4-9,12H2,1-3H3,(H2,24,26);1-2H/t13-,14-;/m0./s1
InChIKey	AHHKUHLAVNJLIG-IODNYQNNSA-N
XLogP	2.43
TPSA	110.67 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide (CID 171652399) is acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide is C#C.COc1cc2nc(N)n3nc(CCC[C@H](C)N(C)C(=O)[C@H]4CCCNC4)nc3c2cc1F.

What is the InChIKey of acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide?

The InChIKey is AHHKUHLAVNJLIG-IODNYQNNSA-N. The full InChI is InChI=1S/C22H30FN7O2.C2H2/c1-13(29(2)21(31)14-7-5-9-25-12-14)6-4-8-19-27-20-15-10-16(23)18(32-3)11-17(15)26-22(24)30(20)28-19;1-2/h10-11,13-14,25H,4-9,12H2,1-3H3,(H2,24,26);1-2H/t13-,14-;/m0./s1.

What are the key properties of acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide?

acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;(3S)-N-[(2S)-5-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 171652399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).