1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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

C35H30F3N5O3S — CID 176702013

About 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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 176702013) has the molecular formula C35H30F3N5O3S and a molecular weight of 657.72 g/mol. Its IUPAC name is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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: 176702013
• Molecular Formula: C35H30F3N5O3S
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.20
• IUPAC Name: 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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(-c4ccc5c(ccn5C)c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C
• InChI: InChI=1S/C35H30F3N5O3S/c1-5-29(45)42-16-18(2)43-27(19(42)3)15-25(40-43)34-32(30-23(37)13-22(36)14-28(30)46-11-10-44)31-24(38)17-47-35(31)33(39-34)21-6-7-26-20(12-21)8-9-41(26)4/h5-9,12-15,17-19,44H,1,10-11,16H2,2-4H3/t18-,19+/m0/s1
• InChIKey: LQHRBOSHBOWJTH-RBUKOAKNSA-N
• XLogP: 7.42
• TPSA: 85.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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 176702013) is 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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(-c4ccc5c(ccn5C)c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCO)cc2[C@H]1C.

What is the InChIKey of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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 LQHRBOSHBOWJTH-RBUKOAKNSA-N. The full InChI is InChI=1S/C35H30F3N5O3S/c1-5-29(45)42-16-18(2)43-27(19(42)3)15-25(40-43)34-32(30-23(37)13-22(36)14-28(30)46-11-10-44)31-24(38)17-47-35(31)33(39-34)21-6-7-26-20(12-21)8-9-41(26)4/h5-9,12-15,17-19,44H,1,10-11,16H2,2-4H3/t18-,19+/m0/s1.

What are the key properties of 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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 657.72 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-2-[4-[2,4-difluoro-6-(2-hydroxyethoxy)phenyl]-3-fluoro-7-(1-methylindol-5-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 176702013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).