(4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one

C38H33F3N6O3S — CID 176701995

About (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one

(4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one (PubChem CID 176701995) has the molecular formula C38H33F3N6O3S and a molecular weight of 710.78 g/mol. Its IUPAC name is (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one
• PubChem CID: 176701995
• Molecular Formula: C38H33F3N6O3S
• Molecular Weight: 710.78 g/mol
• Exact Mass: 710.23
• IUPAC Name: (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(ccn5C)c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OC[C@@H]3CNC(=O)C3)cc2[C@H]1C
• InChI: InChI=1S/C38H33F3N6O3S/c1-5-32(49)46-16-19(2)47-29(20(46)3)14-27(44-47)37-35(33-25(40)12-24(39)13-30(33)50-17-21-10-31(48)42-15-21)34-26(41)18-51-38(34)36(43-37)23-6-7-28-22(11-23)8-9-45(28)4/h5-9,11-14,18-21H,1,10,15-17H2,2-4H3,(H,42,48)/t19-,20+,21-/m0/s1
• InChIKey: ARHLOAJKJTXQHO-HBMCJLEFSA-N
• XLogP: 7.57
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.78
LogP ≤ 5	7.57
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 (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one?

The IUPAC name of (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one (CID 176701995) is (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(ccn5C)c4)c4scc(F)c4c3-c3c(F)cc(F)cc3OC[C@@H]3CNC(=O)C3)cc2[C@H]1C.

What is the InChIKey of (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one?

The InChIKey is ARHLOAJKJTXQHO-HBMCJLEFSA-N. The full InChI is InChI=1S/C38H33F3N6O3S/c1-5-32(49)46-16-19(2)47-29(20(46)3)14-27(44-47)37-35(33-25(40)12-24(39)13-30(33)50-17-21-10-31(48)42-15-21)34-26(41)18-51-38(34)36(43-37)23-6-7-28-22(11-23)8-9-45(28)4/h5-9,11-14,18-21H,1,10,15-17H2,2-4H3,(H,42,48)/t19-,20+,21-/m0/s1.

What are the key properties of (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one?

(4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one has a molecular weight of 710.78 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[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-(1-methylindol-5-yl)thieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 176701995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).