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

C39H40F3N7O4S — CID 176703065

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

2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide (PubChem CID 176703065) has the molecular formula C39H40F3N7O4S and a molecular weight of 759.85 g/mol. Its IUPAC name is 2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide
• PubChem CID: 176703065
• Molecular Formula: C39H40F3N7O4S
• Molecular Weight: 759.85 g/mol
• Exact Mass: 759.28
• IUPAC Name: 2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide
• SMILES: C=CC(=O)N1[C@H](C)c2cc(-c3nc(-c4cnc5c(c4)CN(CC(=O)N(C)C)CC5)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)nn2C[C@@H]1C
• InChI: InChI=1S/C39H40F3N7O4S/c1-7-32(50)49-21(2)17-48-30(22(49)3)15-29(45-48)38-36(34-26(41)13-25(40)14-31(34)53-11-10-52-6)35-27(42)20-54-39(35)37(44-38)23-12-24-18-47(19-33(51)46(4)5)9-8-28(24)43-16-23/h7,12-16,20-22H,1,8-11,17-19H2,2-6H3/t21-,22+/m0/s1
• InChIKey: ZIQMMKFITIXVTP-FCHUYYIVSA-N
• XLogP: 6.26
• TPSA: 105.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.85
LogP ≤ 5	6.26
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-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide (CID 176703065) is 2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[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-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide is C=CC(=O)N1[C@H](C)c2cc(-c3nc(-c4cnc5c(c4)CN(CC(=O)N(C)C)CC5)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)nn2C[C@@H]1C.

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

The InChIKey is ZIQMMKFITIXVTP-FCHUYYIVSA-N. The full InChI is InChI=1S/C39H40F3N7O4S/c1-7-32(50)49-21(2)17-48-30(22(49)3)15-29(45-48)38-36(34-26(41)13-25(40)14-31(34)53-11-10-52-6)35-27(42)20-54-39(35)37(44-38)23-12-24-18-47(19-33(51)46(4)5)9-8-28(24)43-16-23/h7,12-16,20-22H,1,8-11,17-19H2,2-6H3/t21-,22+/m0/s1.

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

2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide has a molecular weight of 759.85 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-5-[(4R,6S)-4,6-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-7-yl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 176703065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).