5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole

C35H35F5N6O3 — CID 175977517

About 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole

5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole (PubChem CID 175977517) has the molecular formula C35H35F5N6O3 and a molecular weight of 682.69 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole
• PubChem CID: 175977517
• Molecular Formula: C35H35F5N6O3
• Molecular Weight: 682.69 g/mol
• Exact Mass: 682.27
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole
• SMILES: CCc1c(F)ccc2cc3c(cnn3C3CCCCO3)c(-c3ncc4c(OCC(F)(F)F)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C35H35F5N6O3/c1-2-21-24(36)9-8-20-15-25-22(17-42-46(25)26-7-3-4-14-47-26)28(27(20)21)31-29(37)30-23(16-41-31)32(48-19-35(38,39)40)44-33(43-30)49-18-34-10-5-12-45(34)13-6-11-34/h8-9,15-17,26H,2-7,10-14,18-19H2,1H3
• InChIKey: GJKPRZXZLBRLTM-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.69
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole?

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole (CID 175977517) is 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole?

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole is CCc1c(F)ccc2cc3c(cnn3C3CCCCO3)c(-c3ncc4c(OCC(F)(F)F)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole?

The InChIKey is GJKPRZXZLBRLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F5N6O3/c1-2-21-24(36)9-8-20-15-25-22(17-42-46(25)26-7-3-4-14-47-26)28(27(20)21)31-29(37)30-23(16-41-31)32(48-19-35(38,39)40)44-33(43-30)49-18-34-10-5-12-45(34)13-6-11-34/h8-9,15-17,26H,2-7,10-14,18-19H2,1H3.

What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole?

5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole has a molecular weight of 682.69 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]-1-(oxan-2-yl)benzo[f]indazole is sourced from PubChem (CID 175977517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).