2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide

C39H42FN7O4S — CID 176702436

About 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide

2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide (PubChem CID 176702436) has the molecular formula C39H42FN7O4S and a molecular weight of 723.88 g/mol. Its IUPAC name is 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide
• PubChem CID: 176702436
• Molecular Formula: C39H42FN7O4S
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.30
• IUPAC Name: 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4cnc5c(c4)CN(CC(=O)N(C)C)CC5)c4sccc4c3-c3c(F)cccc3OCCOC)cc2[C@H]1C
• InChI: InChI=1S/C39H42FN7O4S/c1-7-33(48)46-20-23(2)47-31(24(46)3)18-30(43-47)38-35(36-28(40)9-8-10-32(36)51-15-14-50-6)27-12-16-52-39(27)37(42-38)25-17-26-21-45(22-34(49)44(4)5)13-11-29(26)41-19-25/h7-10,12,16-19,23-24H,1,11,13-15,20-22H2,2-6H3/t23-,24+/m0/s1
• InChIKey: UXOUDISWBMPYJL-BJKOFHAPSA-N
• XLogP: 6.15
• TPSA: 105.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide (CID 176702436) is 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4cnc5c(c4)CN(CC(=O)N(C)C)CC5)c4sccc4c3-c3c(F)cccc3OCCOC)cc2[C@H]1C.

What is the InChIKey of 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

The InChIKey is UXOUDISWBMPYJL-BJKOFHAPSA-N. The full InChI is InChI=1S/C39H42FN7O4S/c1-7-33(48)46-20-23(2)47-31(24(46)3)18-30(43-47)38-35(36-28(40)9-8-10-32(36)51-15-14-50-6)27-12-16-52-39(27)37(42-38)25-17-26-21-45(22-34(49)44(4)5)13-11-29(26)41-19-25/h7-10,12,16-19,23-24H,1,11,13-15,20-22H2,2-6H3/t23-,24+/m0/s1.

What are the key properties of 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide has a molecular weight of 723.88 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-4-[2-fluoro-6-(2-methoxyethoxy)phenyl]thieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 176702436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).