4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile

C33H33F5N8O — CID 175636945

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile (PubChem CID 175636945) has the molecular formula C33H33F5N8O and a molecular weight of 652.67 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile
• PubChem CID: 175636945
• Molecular Formula: C33H33F5N8O
• Molecular Weight: 652.67 g/mol
• Exact Mass: 652.27
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile
• SMILES: Cc1cc2[nH]nc(C#N)c2c(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](C)C5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C33H33F5N8O/c1-16-10-32(6-3-7-46(32)12-16)15-47-31-41-29-20(30(42-31)45-13-18-4-5-19(14-45)40-18)9-21(34)24(28(29)35)26-25-22(43-44-23(25)11-39)8-17(2)27(26)33(36,37)38/h8-9,16,18-19,40H,3-7,10,12-15H2,1-2H3,(H,43,44)/t16-,18?,19?,32+/m1/s1
• InChIKey: QPRQPAWISDGVSL-SOBBHUIJSA-N
• XLogP: 5.84
• TPSA: 105.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile (CID 175636945) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile is Cc1cc2[nH]nc(C#N)c2c(-c2c(F)cc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4C[C@H](C)C5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile?

The InChIKey is QPRQPAWISDGVSL-SOBBHUIJSA-N. The full InChI is InChI=1S/C33H33F5N8O/c1-16-10-32(6-3-7-46(32)12-16)15-47-31-41-29-20(30(42-31)45-13-18-4-5-19(14-45)40-18)9-21(34)24(28(29)35)26-25-22(43-44-23(25)11-39)8-17(2)27(26)33(36,37)38/h8-9,16,18-19,40H,3-7,10,12-15H2,1-2H3,(H,43,44)/t16-,18?,19?,32+/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile has a molecular weight of 652.67 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile is sourced from PubChem (CID 175636945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).