4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline

C33H32F7N7O — CID 177213150

About 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline

4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline (PubChem CID 177213150) has the molecular formula C33H32F7N7O and a molecular weight of 675.65 g/mol. Its IUPAC name is 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline.

Molecular Properties

• Compound Name: 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline
• PubChem CID: 177213150
• Molecular Formula: C33H32F7N7O
• Molecular Weight: 675.65 g/mol
• Exact Mass: 675.26
• IUPAC Name: 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline
• SMILES: Cc1cc2[nH]ncc2c(-c2ccc3c(N4C[C@H]5CC[C@@](C=C(F)F)(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C33H32F7N7O/c1-17-9-23-22(12-41-45-23)25(26(17)33(38,39)40)20-3-4-21-28(27(20)37)42-30(48-16-32-6-2-8-47(32)13-18(34)10-32)43-29(21)46-14-19-5-7-31(15-46,44-19)11-24(35)36/h3-4,9,11-12,18-19,44H,2,5-8,10,13-16H2,1H3,(H,41,45)/t18-,19-,31-,32+/m1/s1
• InChIKey: MCYFBQNKBFCPPK-FPNGVYHHSA-N
• XLogP: 6.69
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline?

The IUPAC name of 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline (CID 177213150) is 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline.

What is the SMILES notation for 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline?

The canonical SMILES for 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline is Cc1cc2[nH]ncc2c(-c2ccc3c(N4C[C@H]5CC[C@@](C=C(F)F)(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline?

The InChIKey is MCYFBQNKBFCPPK-FPNGVYHHSA-N. The full InChI is InChI=1S/C33H32F7N7O/c1-17-9-23-22(12-41-45-23)25(26(17)33(38,39)40)20-3-4-21-28(27(20)37)42-30(48-16-32-6-2-8-47(32)13-18(34)10-32)43-29(21)46-14-19-5-7-31(15-46,44-19)11-24(35)36/h3-4,9,11-12,18-19,44H,2,5-8,10,13-16H2,1H3,(H,41,45)/t18-,19-,31-,32+/m1/s1.

What are the key properties of 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline?

4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline has a molecular weight of 675.65 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5R)-1-(2,2-difluoroethenyl)-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]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]quinazoline is sourced from PubChem (CID 177213150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).