N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide

C38H36F3N7O3S — CID 176703183

About N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide

N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide (PubChem CID 176703183) has the molecular formula C38H36F3N7O3S and a molecular weight of 727.81 g/mol. Its IUPAC name is N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide
• PubChem CID: 176703183
• Molecular Formula: C38H36F3N7O3S
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.26
• IUPAC Name: N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide
• SMILES: C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)nc(C)n5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCN(C)C(C)=O)cc2[C@H]1C
• InChI: InChI=1S/C38H36F3N7O3S/c1-8-32(50)47-17-19(2)48-30(20(47)3)16-28(44-48)37-35(33-25(40)14-24(39)15-31(33)51-12-11-45(6)22(5)49)34-26(41)18-52-38(34)36(43-37)23-9-10-29-27(13-23)42-21(4)46(29)7/h8-10,13-16,18-20H,1,11-12,17H2,2-7H3/t19-,20+/m0/s1
• InChIKey: ISCMUHIGTJHNNO-VQTJNVASSA-N
• XLogP: 7.61
• TPSA: 98.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
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 N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide?

The IUPAC name of N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide (CID 176703183) is N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide.

What is the SMILES notation for N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide?

The canonical SMILES for N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide is C=CC(=O)N1C[C@H](C)n2nc(-c3nc(-c4ccc5c(c4)nc(C)n5C)c4scc(F)c4c3-c3c(F)cc(F)cc3OCCN(C)C(C)=O)cc2[C@H]1C.

What is the InChIKey of N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide?

The InChIKey is ISCMUHIGTJHNNO-VQTJNVASSA-N. The full InChI is InChI=1S/C38H36F3N7O3S/c1-8-32(50)47-17-19(2)48-30(20(47)3)16-28(44-48)37-35(33-25(40)14-24(39)15-31(33)51-12-11-45(6)22(5)49)34-26(41)18-52-38(34)36(43-37)23-9-10-29-27(13-23)42-21(4)46(29)7/h8-10,13-16,18-20H,1,11-12,17H2,2-7H3/t19-,20+/m0/s1.

What are the key properties of N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide?

N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide has a molecular weight of 727.81 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[7-(1,2-dimethylbenzimidazol-5-yl)-5-[(4R,7S)-4,7-dimethyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3-fluorothieno[2,3-c]pyridin-4-yl]-3,5-difluorophenoxy]ethyl]-N-methylacetamide is sourced from PubChem (CID 176703183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).