5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene

C36H44F5N9O4 — CID 178025570

About 5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene

5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene (PubChem CID 178025570) has the molecular formula C36H44F5N9O4 and a molecular weight of 761.80 g/mol. Its IUPAC name is 5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-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-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
• PubChem CID: 178025570
• Molecular Formula: C36H44F5N9O4
• Molecular Weight: 761.80 g/mol
• Exact Mass: 761.34
• IUPAC Name: 5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene
• SMILES: C=C(F)F.Cc1c(C(=O)N(C)C)nn2c1CN(c1nc(OCC34CCCN3CCC4)nc3c1COC(c1cc(N)cc(C(N)=O)c1C(F)(F)F)C3)CCC2
• InChI: InChI=1S/C34H42F3N9O4.C2H2F2/c1-19-25-16-44(9-6-12-46(25)42-28(19)31(48)43(2)3)30-23-17-49-26(21-13-20(38)14-22(29(39)47)27(21)34(35,36)37)15-24(23)40-32(41-30)50-18-33-7-4-10-45(33)11-5-8-33;1-2(3)4/h13-14,26H,4-12,15-18,38H2,1-3H3,(H2,39,47);1H2
• InChIKey: DRBZBSQRIGIBLS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 157.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.80
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-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-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene (CID 178025570) is 5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-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-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-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-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene is C=C(F)F.Cc1c(C(=O)N(C)C)nn2c1CN(c1nc(OCC34CCCN3CCC4)nc3c1COC(c1cc(N)cc(C(N)=O)c1C(F)(F)F)C3)CCC2.

What is the InChIKey of 5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene?

The InChIKey is DRBZBSQRIGIBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N9O4.C2H2F2/c1-19-25-16-44(9-6-12-46(25)42-28(19)31(48)43(2)3)30-23-17-49-26(21-13-20(38)14-22(29(39)47)27(21)34(35,36)37)15-24(23)40-32(41-30)50-18-33-7-4-10-45(33)11-5-8-33;1-2(3)4/h13-14,26H,4-12,15-18,38H2,1-3H3,(H2,39,47);1H2.

What are the key properties of 5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene?

5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene has a molecular weight of 761.80 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[5-amino-3-carbamoyl-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N,3-trimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide;1,1-difluoroethene is sourced from PubChem (CID 178025570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).