3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C33H37BrF5N7O3 — CID 178025628

About 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 178025628) has the molecular formula C33H37BrF5N7O3 and a molecular weight of 754.60 g/mol. Its IUPAC name is 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 178025628
• Molecular Formula: C33H37BrF5N7O3
• Molecular Weight: 754.60 g/mol
• Exact Mass: 753.21
• IUPAC Name: 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: Cc1ccc(C(F)(F)F)c([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCn5nc(C(=O)N(C)C)c(Br)c5C4)c3CO2)c1F
• InChI: InChI=1S/C33H37BrF5N7O3/c1-18-6-7-21(33(37,38)39)25(27(18)36)24-12-22-20(16-48-24)29(41-31(40-22)49-17-32-8-4-10-45(32)14-19(35)13-32)44-9-5-11-46-23(15-44)26(34)28(42-46)30(47)43(2)3/h6-7,19,24H,4-5,8-17H2,1-3H3/t19-,24+,32+/m1/s1
• InChIKey: FPAGQHYGYJQLHL-DMOZSWNESA-N
• XLogP: 5.78
• TPSA: 88.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.60
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 178025628) is 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1ccc(C(F)(F)F)c([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCn5nc(C(=O)N(C)C)c(Br)c5C4)c3CO2)c1F.

What is the InChIKey of 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is FPAGQHYGYJQLHL-DMOZSWNESA-N. The full InChI is InChI=1S/C33H37BrF5N7O3/c1-18-6-7-21(33(37,38)39)25(27(18)36)24-12-22-20(16-48-24)29(41-31(40-22)49-17-32-8-4-10-45(32)14-19(35)13-32)44-9-5-11-46-23(15-44)26(34)28(42-46)30(47)43(2)3/h6-7,19,24H,4-5,8-17H2,1-3H3/t19-,24+,32+/m1/s1.

What are the key properties of 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 754.60 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[(7S)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 178025628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).