2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide

C35H30F3N7O3S — CID 176701703

About 2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide

2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide (PubChem CID 176701703) has the molecular formula C35H30F3N7O3S and a molecular weight of 685.73 g/mol. Its IUPAC name is 2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide
• PubChem CID: 176701703
• Molecular Formula: C35H30F3N7O3S
• Molecular Weight: 685.73 g/mol
• Exact Mass: 685.21
• IUPAC Name: 2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OCC(=O)NC)cc2[C@H]1C
• InChI: InChI=1S/C35H30F3N7O3S/c1-6-29(47)44-13-17(2)45-26(18(44)3)12-25(42-45)34-32(30-22(37)10-21(36)11-27(30)48-15-28(46)39-4)31-23(38)16-49-35(31)33(40-34)19-7-8-20-14-43(5)41-24(20)9-19/h6-12,14,16-18H,1,13,15H2,2-5H3,(H,39,46)/t17-,18+/m0/s1
• InChIKey: WBFDXUYGXMIPJA-ZWKOTPCHSA-N
• XLogP: 6.57
• TPSA: 107.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide (CID 176701703) is 2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide.

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

The canonical SMILES for 2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OCC(=O)NC)cc2[C@H]1C.

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

The InChIKey is WBFDXUYGXMIPJA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C35H30F3N7O3S/c1-6-29(47)44-13-17(2)45-26(18(44)3)12-25(42-45)34-32(30-22(37)10-21(36)11-27(30)48-15-28(46)39-4)31-23(38)16-49-35(31)33(40-34)19-7-8-20-14-43(5)41-24(20)9-19/h6-12,14,16-18H,1,13,15H2,2-5H3,(H,39,46)/t17-,18+/m0/s1.

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

2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide has a molecular weight of 685.73 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]-N-methylacetamide is sourced from PubChem (CID 176701703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).