1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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

C38H35F3N6O3S — CID 176702383

About 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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 176702383) has the molecular formula C38H35F3N6O3S and a molecular weight of 712.80 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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: 176702383
• Molecular Formula: C38H35F3N6O3S
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.24
• IUPAC Name: 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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(-c4ccc5c(C)nn(C)c5c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OCC3CC(O)C3)cc2[C@H]1C
• InChI: InChI=1S/C38H35F3N6O3S/c1-6-32(49)46-15-18(2)47-29(20(46)4)14-28(44-47)37-35(33-26(40)12-23(39)13-31(33)50-16-21-9-24(48)10-21)34-27(41)17-51-38(34)36(42-37)22-7-8-25-19(3)43-45(5)30(25)11-22/h6-8,11-14,17-18,20-21,24,48H,1,9-10,15-16H2,2-5H3/t18-,20+,21?,24?/m0/s1
• InChIKey: HSWOGWANBWQAHT-KVPPQJBQSA-N
• XLogP: 7.91
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	7.91
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 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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 176702383) is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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(-c4ccc5c(C)nn(C)c5c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OCC3CC(O)C3)cc2[C@H]1C.

What is the InChIKey of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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 HSWOGWANBWQAHT-KVPPQJBQSA-N. The full InChI is InChI=1S/C38H35F3N6O3S/c1-6-32(49)46-15-18(2)47-29(20(46)4)14-28(44-47)37-35(33-26(40)12-23(39)13-31(33)50-16-21-9-24(48)10-21)34-27(41)17-51-38(34)36(42-37)22-7-8-25-19(3)43-45(5)30(25)11-22/h6-8,11-14,17-18,20-21,24,48H,1,9-10,15-16H2,2-5H3/t18-,20+,21?,24?/m0/s1.

What are the key properties of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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 712.80 g/mol, XLogP of 7.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[4-[2,4-difluoro-6-[(3-hydroxycyclobutyl)methoxy]phenyl]-7-(1,3-dimethylindazol-6-yl)-3-fluorothieno[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 176702383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).