5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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

C34H39ClF6N8O3 — CID 178025390

About 5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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 178025390) has the molecular formula C34H39ClF6N8O3 and a molecular weight of 757.18 g/mol. Its IUPAC name is 5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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: 178025390
• Molecular Formula: C34H39ClF6N8O3
• Molecular Weight: 757.18 g/mol
• Exact Mass: 756.27
• IUPAC Name: 5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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.CNC(=O)c1nn2c(c1C)CN(c1nc(OCC34CCCN3CCC4)nc3c1COC(c1c(F)c(N)cc(Cl)c1C(F)(F)F)C3)CCC2
• InChI: InChI=1S/C32H37ClF4N8O3.C2H2F2/c1-17-22-14-43(8-5-11-45(22)42-27(17)29(46)39-2)28-18-15-47-23(24-25(32(35,36)37)19(33)12-20(38)26(24)34)13-21(18)40-30(41-28)48-16-31-6-3-9-44(31)10-4-7-31;1-2(3)4/h12,23H,3-11,13-16,38H2,1-2H3,(H,39,46);1H2
• InChIKey: FGGKTINCLUNOHS-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.18
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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 178025390) is 5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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.CNC(=O)c1nn2c(c1C)CN(c1nc(OCC34CCCN3CCC4)nc3c1COC(c1c(F)c(N)cc(Cl)c1C(F)(F)F)C3)CCC2.

What is the InChIKey of 5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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 FGGKTINCLUNOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF4N8O3.C2H2F2/c1-17-22-14-43(8-5-11-45(22)42-27(17)29(46)39-2)28-18-15-47-23(24-25(32(35,36)37)19(33)12-20(38)26(24)34)13-21(18)40-30(41-28)48-16-31-6-3-9-44(31)10-4-7-31;1-2(3)4/h12,23H,3-11,13-16,38H2,1-2H3,(H,39,46);1H2.

What are the key properties of 5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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 757.18 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[3-amino-5-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-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 178025390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).