3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine

C33H36F5N7O — CID 167467326

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine (PubChem CID 167467326) has the molecular formula C33H36F5N7O and a molecular weight of 641.69 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine
• PubChem CID: 167467326
• Molecular Formula: C33H36F5N7O
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.29
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine
• SMILES: Cc1c(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2cc(N)ccc2n1C
• InChI: InChI=1S/C33H36F5N7O/c1-17-26(22-10-19(39)4-7-25(22)43(17)2)27-24(33(36,37)38)11-23-29(28(27)35)41-31(42-30(23)44-14-20-5-6-21(15-44)40-20)46-16-32-8-3-9-45(32)13-18(34)12-32/h4,7,10-11,18,20-21,40H,3,5-6,8-9,12-16,39H2,1-2H3/t18-,20?,21?,32+/m1/s1
• InChIKey: SWJAHQOOXRMZBG-IVBPMFBTSA-N
• XLogP: 5.73
• TPSA: 84.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.69
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine?

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine (CID 167467326) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine.

What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine?

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine is Cc1c(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2cc(N)ccc2n1C.

What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine?

The InChIKey is SWJAHQOOXRMZBG-IVBPMFBTSA-N. The full InChI is InChI=1S/C33H36F5N7O/c1-17-26(22-10-19(39)4-7-25(22)43(17)2)27-24(33(36,37)38)11-23-29(28(27)35)41-31(42-30(23)44-14-20-5-6-21(15-44)40-20)46-16-32-8-3-9-45(32)13-18(34)12-32/h4,7,10-11,18,20-21,40H,3,5-6,8-9,12-16,39H2,1-2H3/t18-,20?,21?,32+/m1/s1.

What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine?

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine has a molecular weight of 641.69 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-1,2-dimethylindol-5-amine is sourced from PubChem (CID 167467326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).