3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C33H35F4N9O — CID 172587955

About 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 172587955) has the molecular formula C33H35F4N9O and a molecular weight of 649.70 g/mol. Its IUPAC name is 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 172587955
• Molecular Formula: C33H35F4N9O
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.29
• IUPAC Name: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1cc2[nH]ncc2c(-c2nccc3c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4n(C)c23)c1C(F)(F)F
• InChI: InChI=1S/C33H35F4N9O/c1-17-10-23-22(12-39-43-23)24(26(17)33(35,36)37)27-28-21(6-8-38-27)25-29(44(28)2)41-31(42-30(25)45-14-19-4-5-20(15-45)40-19)47-16-32-7-3-9-46(32)13-18(34)11-32/h6,8,10,12,18-20,40H,3-5,7,9,11,13-16H2,1-2H3,(H,39,43)/t18-,19-,20+,32+/m1/s1
• InChIKey: LPSDVKPPRCPANP-CHXUEPKASA-N
• XLogP: 5.28
• TPSA: 100.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 172587955) is 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc2[nH]ncc2c(-c2nccc3c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4n(C)c23)c1C(F)(F)F.

What is the InChIKey of 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is LPSDVKPPRCPANP-CHXUEPKASA-N. The full InChI is InChI=1S/C33H35F4N9O/c1-17-10-23-22(12-39-43-23)24(26(17)33(35,36)37)27-28-21(6-8-38-27)25-29(44(28)2)41-31(42-30(25)45-14-19-4-5-20(15-45)40-19)47-16-32-7-3-9-46(32)13-18(34)11-32/h6,8,10,12,18-20,40H,3-5,7,9,11,13-16H2,1-2H3,(H,39,43)/t18-,19-,20+,32+/m1/s1.

What are the key properties of 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 649.70 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-10-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 172587955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).