4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile

C33H29F9N8O — CID 177213368

About 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile

4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile (PubChem CID 177213368) has the molecular formula C33H29F9N8O and a molecular weight of 724.63 g/mol. Its IUPAC name is 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile
• PubChem CID: 177213368
• Molecular Formula: C33H29F9N8O
• Molecular Weight: 724.63 g/mol
• Exact Mass: 724.23
• IUPAC Name: 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile
• SMILES: Cc1cc2[nH]nc(C#N)c2c(-c2c(C(F)(F)F)cc3c(N4CCNC(C=C(F)F)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C33H29F9N8O/c1-16-10-20-24(21(13-43)48-47-20)25(26(16)33(40,41)42)23-19(32(37,38)39)12-18-28(27(23)36)45-30(51-15-31-4-2-7-50(31)8-3-5-31)46-29(18)49-9-6-44-17(14-49)11-22(34)35/h10-12,17,44H,2-9,14-15H2,1H3,(H,47,48)
• InChIKey: NWTORGJSKHUZKC-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 105.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.63
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile?

The IUPAC name of 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile (CID 177213368) is 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile.

What is the SMILES notation for 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile?

The canonical SMILES for 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile is Cc1cc2[nH]nc(C#N)c2c(-c2c(C(F)(F)F)cc3c(N4CCNC(C=C(F)F)C4)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile?

The InChIKey is NWTORGJSKHUZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F9N8O/c1-16-10-20-24(21(13-43)48-47-20)25(26(16)33(40,41)42)23-19(32(37,38)39)12-18-28(27(23)36)45-30(51-15-31-4-2-7-50(31)8-3-5-31)46-29(18)49-9-6-44-17(14-49)11-22(34)35/h10-12,17,44H,2-9,14-15H2,1H3,(H,47,48).

What are the key properties of 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile?

4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile has a molecular weight of 724.63 g/mol, XLogP of 7.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,2-difluoroethenyl)piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-6-methyl-5-(trifluoromethyl)-1H-indazole-3-carbonitrile is sourced from PubChem (CID 177213368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).