3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile

C32H33F4N7O2 — CID 167467352

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile (PubChem CID 167467352) has the molecular formula C32H33F4N7O2 and a molecular weight of 623.66 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile
• PubChem CID: 167467352
• Molecular Formula: C32H33F4N7O2
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.26
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile
• SMILES: Cc1c(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@H]4[C@H](C)CN4C)nc3c2F)c2c(C#N)c(O)ccc2n1C
• InChI: InChI=1S/C32H33F4N7O2/c1-15-11-41(3)23(15)14-45-31-39-29-19(30(40-31)43-12-17-5-6-18(13-43)38-17)9-21(32(34,35)36)27(28(29)33)25-16(2)42(4)22-7-8-24(44)20(10-37)26(22)25/h7-9,15,17-18,23,38,44H,5-6,11-14H2,1-4H3/t15-,17?,18?,23-/m1/s1
• InChIKey: GFUOIHOWYKSPIW-UXQONFMVSA-N
• XLogP: 5.10
• TPSA: 102.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile (CID 167467352) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile.

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

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile is Cc1c(-c2c(C(F)(F)F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@H]4[C@H](C)CN4C)nc3c2F)c2c(C#N)c(O)ccc2n1C.

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

The InChIKey is GFUOIHOWYKSPIW-UXQONFMVSA-N. The full InChI is InChI=1S/C32H33F4N7O2/c1-15-11-41(3)23(15)14-45-31-39-29-19(30(40-31)43-12-17-5-6-18(13-43)38-17)9-21(32(34,35)36)27(28(29)33)25-16(2)42(4)22-7-8-24(44)20(10-37)26(22)25/h7-9,15,17-18,23,38,44H,5-6,11-14H2,1-4H3/t15-,17?,18?,23-/m1/s1.

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

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile has a molecular weight of 623.66 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3R)-1,3-dimethylazetidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-5-hydroxy-1,2-dimethylindole-4-carbonitrile is sourced from PubChem (CID 167467352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).