5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine

C35H38ClF7N8O3 — CID 178025836

About 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine

5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine (PubChem CID 178025836) has the molecular formula C35H38ClF7N8O3 and a molecular weight of 787.18 g/mol. Its IUPAC name is 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine.

Molecular Properties

• Compound Name: 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
• PubChem CID: 178025836
• Molecular Formula: C35H38ClF7N8O3
• Molecular Weight: 787.18 g/mol
• Exact Mass: 786.26
• IUPAC Name: 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine
• SMILES: CNC(=O)c1nn2c(c1C)CN(c1nc(OC)nc3c1COC(c1cc(N)cc(Cl)c1C(F)(F)F)C3)CCC2.FC(F)=CC1CC2CC(=C(F)F)CN2C1
• InChI: InChI=1S/C25H27ClF3N7O3.C10H11F4N/c1-12-18-10-35(5-4-6-36(18)34-21(12)23(37)31-2)22-15-11-39-19(9-17(15)32-24(33-22)38-3)14-7-13(30)8-16(26)20(14)25(27,28)29;11-9(12)2-6-1-8-3-7(10(13)14)5-15(8)4-6/h7-8,19H,4-6,9-11,30H2,1-3H3,(H,31,37);2,6,8H,1,3-5H2
• InChIKey: VEVQZCOYZAIOIE-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.18
LogP ≤ 5	6.84
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-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The IUPAC name of 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine (CID 178025836) is 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine.

What is the SMILES notation for 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The canonical SMILES for 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine is CNC(=O)c1nn2c(c1C)CN(c1nc(OC)nc3c1COC(c1cc(N)cc(Cl)c1C(F)(F)F)C3)CCC2.FC(F)=CC1CC2CC(=C(F)F)CN2C1.

What is the InChIKey of 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

The InChIKey is VEVQZCOYZAIOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O3.C10H11F4N/c1-12-18-10-35(5-4-6-36(18)34-21(12)23(37)31-2)22-15-11-39-19(9-17(15)32-24(33-22)38-3)14-7-13(30)8-16(26)20(14)25(27,28)29;11-9(12)2-6-1-8-3-7(10(13)14)5-15(8)4-6/h7-8,19H,4-6,9-11,30H2,1-3H3,(H,31,37);2,6,8H,1,3-5H2.

What are the key properties of 5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine?

5-[7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine has a molecular weight of 787.18 g/mol, XLogP of 6.84, 5 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-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-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;2-(2,2-difluoroethenyl)-6-(difluoromethylidene)-1,2,3,5,7,8-hexahydropyrrolizine is sourced from PubChem (CID 178025836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).