1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C33H27F3N6OS — CID 176702247

About 1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176702247) has the molecular formula C33H27F3N6OS and a molecular weight of 612.68 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176702247
• Molecular Formula: C33H27F3N6OS
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.19
• IUPAC Name: 1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4scc(F)c4c3-c3c(C)cc(F)cc3F)cc2[C@H]1C
• InChI: InChI=1S/C33H27F3N6OS/c1-6-27(43)41-13-17(3)42-26(18(41)4)12-25(39-42)32-30(28-16(2)9-21(34)11-22(28)35)29-23(36)15-44-33(29)31(37-32)19-7-8-20-14-40(5)38-24(20)10-19/h6-12,14-15,17-18H,1,13H2,2-5H3/t17-,18+/m0/s1
• InChIKey: AIIRMVSHOUFWFI-ZWKOTPCHSA-N
• XLogP: 7.76
• TPSA: 68.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176702247) is 1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5cn(C)nc5c4)c4scc(F)c4c3-c3c(C)cc(F)cc3F)cc2[C@H]1C.

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

The InChIKey is AIIRMVSHOUFWFI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C33H27F3N6OS/c1-6-27(43)41-13-17(3)42-26(18(41)4)12-25(39-42)32-30(28-16(2)9-21(34)11-22(28)35)29-23(36)15-44-33(29)31(37-32)19-7-8-20-14-40(5)38-24(20)10-19/h6-12,14-15,17-18H,1,13H2,2-5H3/t17-,18+/m0/s1.

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

1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 612.68 g/mol, XLogP of 7.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[4-(2,4-difluoro-6-methylphenyl)-3-fluoro-7-(2-methylindazol-6-yl)thieno[2,3-c]pyridin-5-yl]-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176702247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).