1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C36H35F3N6O3S — CID 176701598

About 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 176701598) has the molecular formula C36H35F3N6O3S and a molecular weight of 688.78 g/mol. Its IUPAC name is 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 176701598
• Molecular Formula: C36H35F3N6O3S
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.24
• IUPAC Name: 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@H](C)c2cc(-c3nc(-c4ccc(/C(C)=N/C)c(N)c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)nn2C[C@@H]1C
• InChI: InChI=1S/C36H35F3N6O3S/c1-7-30(46)45-18(2)16-44-28(20(45)4)15-27(43-44)35-33(31-24(38)13-22(37)14-29(31)48-11-10-47-6)32-25(39)17-49-36(32)34(42-35)21-8-9-23(19(3)41-5)26(40)12-21/h7-9,12-15,17-18,20H,1,10-11,16,40H2,2-6H3/b41-19+/t18-,20+/m0/s1
• InChIKey: WRCXXQJZDIIOHD-KWDTWKGJSA-N
• XLogP: 7.43
• TPSA: 107.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 176701598) is 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-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,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)c2cc(-c3nc(-c4ccc(/C(C)=N/C)c(N)c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCOC)nn2C[C@@H]1C.

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

The InChIKey is WRCXXQJZDIIOHD-KWDTWKGJSA-N. The full InChI is InChI=1S/C36H35F3N6O3S/c1-7-30(46)45-18(2)16-44-28(20(45)4)15-27(43-44)35-33(31-24(38)13-22(37)14-29(31)48-11-10-47-6)32-25(39)17-49-36(32)34(42-35)21-8-9-23(19(3)41-5)26(40)12-21/h7-9,12-15,17-18,20H,1,10-11,16,40H2,2-6H3/b41-19+/t18-,20+/m0/s1.

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

1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 688.78 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,6S)-2-[7-[3-amino-4-(C,N-dimethylcarbonimidoyl)phenyl]-4-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-3-fluorothieno[2,3-c]pyridin-5-yl]-4,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 176701598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).