5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene

C38H43F5N8O3 — CID 178025489

About 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene

5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene (PubChem CID 178025489) has the molecular formula C38H43F5N8O3 and a molecular weight of 754.81 g/mol. Its IUPAC name is 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene.

Molecular Properties

• Compound Name: 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
• PubChem CID: 178025489
• Molecular Formula: C38H43F5N8O3
• Molecular Weight: 754.81 g/mol
• Exact Mass: 754.34
• IUPAC Name: 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
• SMILES: C#Cc1cc(N)cc(C2Cc3nc(OCC45CCCN4CC4(CC4)C5)nc(N4CCCn5nc(C(=O)NC)c(C)c5C4)c3CO2)c1C(F)(F)F.C=C(F)F
• InChI: InChI=1S/C36H41F3N8O3.C2H2F2/c1-4-22-13-23(40)14-24(29(22)36(37,38)39)28-15-26-25(17-49-28)31(45-10-6-12-47-27(16-45)21(2)30(44-47)32(48)41-3)43-33(42-26)50-20-35-7-5-11-46(35)19-34(18-35)8-9-34;1-2(3)4/h1,13-14,28H,5-12,15-20,40H2,2-3H3,(H,41,48);1H2
• InChIKey: GPYIIJOLFGZNFW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.81
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene?

The IUPAC name of 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene (CID 178025489) is 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene.

What is the SMILES notation for 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene?

The canonical SMILES for 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene is C#Cc1cc(N)cc(C2Cc3nc(OCC45CCCN4CC4(CC4)C5)nc(N4CCCn5nc(C(=O)NC)c(C)c5C4)c3CO2)c1C(F)(F)F.C=C(F)F.

What is the InChIKey of 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene?

The InChIKey is GPYIIJOLFGZNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N8O3.C2H2F2/c1-4-22-13-23(40)14-24(29(22)36(37,38)39)28-15-26-25(17-49-28)31(45-10-6-12-47-27(16-45)21(2)30(44-47)32(48)41-3)43-33(42-26)50-20-35-7-5-11-46(35)19-34(18-35)8-9-34;1-2(3)4/h1,13-14,28H,5-12,15-20,40H2,2-3H3,(H,41,48);1H2.

What are the key properties of 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene?

5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene has a molecular weight of 754.81 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[5-amino-3-ethynyl-2-(trifluoromethyl)phenyl]-2-(spiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,1'-cyclopropane]-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,3-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene is sourced from PubChem (CID 178025489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).