acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide

C31H43F3N6O5 — CID 170632289

About acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide

acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 170632289) has the molecular formula C31H43F3N6O5 and a molecular weight of 636.72 g/mol. Its IUPAC name is acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 170632289
• Molecular Formula: C31H43F3N6O5
• Molecular Weight: 636.72 g/mol
• Exact Mass: 636.32
• IUPAC Name: acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide
• SMILES: C#C.CC(=O)N1CCc2cc(CC(C#N)NC=O)c(=O)[nH]c2C1.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.NC(=O)C(F)(F)F
• InChI: InChI=1S/C14H16N4O3.C13H23NO.C2H2F3NO.C2H2/c1-9(20)18-3-2-10-4-11(5-12(6-15)16-8-19)14(21)17-13(10)7-18;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;1-2/h4,8,12H,2-3,5,7H2,1H3,(H,16,19)(H,17,21);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H/t;9-,10?;;/m.0../s1
• InChIKey: LUOXLPGWBFXYIJ-TVXRXTEZSA-N
• XLogP: 2.28
• TPSA: 169.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.72
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?

The IUPAC name of acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide (CID 170632289) is acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide.

What is the SMILES notation for acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?

The canonical SMILES for acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide is C#C.CC(=O)N1CCc2cc(CC(C#N)NC=O)c(=O)[nH]c2C1.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.NC(=O)C(F)(F)F.

What is the InChIKey of acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is LUOXLPGWBFXYIJ-TVXRXTEZSA-N. The full InChI is InChI=1S/C14H16N4O3.C13H23NO.C2H2F3NO.C2H2/c1-9(20)18-3-2-10-4-11(5-12(6-15)16-8-19)14(21)17-13(10)7-18;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;1-2/h4,8,12H,2-3,5,7H2,1H3,(H,16,19)(H,17,21);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H/t;9-,10?;;/m.0../s1.

What are the key properties of acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide?

acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 636.72 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[2-(7-acetyl-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridin-3-yl)-1-cyanoethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).