[5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone

C33H36ClF5N8O3 — CID 178025803

About [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone

[5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone (PubChem CID 178025803) has the molecular formula C33H36ClF5N8O3 and a molecular weight of 723.15 g/mol. Its IUPAC name is [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone
• PubChem CID: 178025803
• Molecular Formula: C33H36ClF5N8O3
• Molecular Weight: 723.15 g/mol
• Exact Mass: 722.25
• IUPAC Name: [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone
• SMILES: Nc1ccc(C(F)(F)F)c([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCn5nc(C(=O)N6CCC6)c(Cl)c5C4)c3CO2)c1F
• InChI: InChI=1S/C33H36ClF5N8O3/c34-26-23-15-45(9-3-11-47(23)43-28(26)30(48)44-7-2-8-44)29-19-16-49-24(25-20(33(37,38)39)4-5-21(40)27(25)36)12-22(19)41-31(42-29)50-17-32-6-1-10-46(32)14-18(35)13-32/h4-5,18,24H,1-3,6-17,40H2/t18-,24+,32+/m1/s1
• InChIKey: JPHLDVVKWARCQH-SFNSCEKISA-N
• XLogP: 5.09
• TPSA: 114.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.15
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
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-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone?

The IUPAC name of [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone (CID 178025803) is [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone.

What is the SMILES notation for [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone?

The canonical SMILES for [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone is Nc1ccc(C(F)(F)F)c([C@@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCCn5nc(C(=O)N6CCC6)c(Cl)c5C4)c3CO2)c1F.

What is the InChIKey of [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone?

The InChIKey is JPHLDVVKWARCQH-SFNSCEKISA-N. The full InChI is InChI=1S/C33H36ClF5N8O3/c34-26-23-15-45(9-3-11-47(23)43-28(26)30(48)44-7-2-8-44)29-19-16-49-24(25-20(33(37,38)39)4-5-21(40)27(25)36)12-22(19)41-31(42-29)50-17-32-6-1-10-46(32)14-18(35)13-32/h4-5,18,24H,1-3,6-17,40H2/t18-,24+,32+/m1/s1.

What are the key properties of [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone?

[5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone has a molecular weight of 723.15 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(7S)-7-[3-amino-2-fluoro-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(azetidin-1-yl)methanone is sourced from PubChem (CID 178025803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).