6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine

C31H30F9N7O — CID 177213069

About 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine

6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 177213069) has the molecular formula C31H30F9N7O and a molecular weight of 687.61 g/mol. Its IUPAC name is 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 177213069
• Molecular Formula: C31H30F9N7O
• Molecular Weight: 687.61 g/mol
• Exact Mass: 687.24
• IUPAC Name: 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Nc1cc(F)c(C(F)(F)F)c(-c2c(F)cc3c(N4C[C@@H]5CC[C@@](C=C(F)F)(C4)NC5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1
• InChI: InChI=1S/C31H30F9N7O/c32-16-8-30(3-1-5-47(30)12-16)14-48-28-44-25-17(27(45-28)46-11-15-2-4-29(13-46,42-10-15)9-20(35)36)6-18(33)22(24(25)37)26-23(31(38,39)40)19(34)7-21(41)43-26/h6-7,9,15-16,42H,1-5,8,10-14H2,(H2,41,43)/t15-,16-,29-,30+/m1/s1
• InChIKey: WKNVCWKTYNKQAY-BCQRZOLKSA-N
• XLogP: 6.00
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.61
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (CID 177213069) is 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine is Nc1cc(F)c(C(F)(F)F)c(-c2c(F)cc3c(N4C[C@@H]5CC[C@@](C=C(F)F)(C4)NC5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1.

What is the InChIKey of 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is WKNVCWKTYNKQAY-BCQRZOLKSA-N. The full InChI is InChI=1S/C31H30F9N7O/c32-16-8-30(3-1-5-47(30)12-16)14-48-28-44-25-17(27(45-28)46-11-15-2-4-29(13-46,42-10-15)9-20(35)36)6-18(33)22(24(25)37)26-23(31(38,39)40)19(34)7-21(41)43-26/h6-7,9,15-16,42H,1-5,8,10-14H2,(H2,41,43)/t15-,16-,29-,30+/m1/s1.

What are the key properties of 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine?

6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 687.61 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(1R,5R)-5-(2,2-difluoroethenyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 177213069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).