5-[7-[5-amino-3-prop-1-ynyl-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

C39H45F5N8O3 — CID 178025796

About 5-[7-[5-amino-3-prop-1-ynyl-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-prop-1-ynyl-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 178025796) has the molecular formula C39H45F5N8O3 and a molecular weight of 768.83 g/mol. Its IUPAC name is 5-[7-[5-amino-3-prop-1-ynyl-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-prop-1-ynyl-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: 178025796
• Molecular Formula: C39H45F5N8O3
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.35
• IUPAC Name: 5-[7-[5-amino-3-prop-1-ynyl-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=C(F)F.CC#Cc1cc(N)cc(C2Cc3nc(OCC45CCCN4CC4(CC4)C5)nc(N4CCCn5nc(C(=O)NC)c(C)c5C4)c3CO2)c1C(F)(F)F
• InChI: InChI=1S/C37H43F3N8O3.C2H2F2/c1-4-7-23-14-24(41)15-25(30(23)37(38,39)40)29-16-27-26(18-50-29)32(46-11-6-13-48-28(17-46)22(2)31(45-48)33(49)42-3)44-34(43-27)51-21-36-8-5-12-47(36)20-35(19-36)9-10-35;1-2(3)4/h14-15,29H,5-6,8-13,16-21,41H2,1-3H3,(H,42,49);1H2
• InChIKey: DQUJJDBCNYGGJC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	6.33
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-prop-1-ynyl-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-prop-1-ynyl-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 178025796) is 5-[7-[5-amino-3-prop-1-ynyl-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-prop-1-ynyl-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-prop-1-ynyl-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=C(F)F.CC#Cc1cc(N)cc(C2Cc3nc(OCC45CCCN4CC4(CC4)C5)nc(N4CCCn5nc(C(=O)NC)c(C)c5C4)c3CO2)c1C(F)(F)F.

What is the InChIKey of 5-[7-[5-amino-3-prop-1-ynyl-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 DQUJJDBCNYGGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N8O3.C2H2F2/c1-4-7-23-14-24(41)15-25(30(23)37(38,39)40)29-16-27-26(18-50-29)32(46-11-6-13-48-28(17-46)22(2)31(45-48)33(49)42-3)44-34(43-27)51-21-36-8-5-12-47(36)20-35(19-36)9-10-35;1-2(3)4/h14-15,29H,5-6,8-13,16-21,41H2,1-3H3,(H,42,49);1H2.

What are the key properties of 5-[7-[5-amino-3-prop-1-ynyl-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-prop-1-ynyl-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 768.83 g/mol, XLogP of 6.33, 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-prop-1-ynyl-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 178025796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).