6-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine

C30H29F8N7O — CID 177213289

About 6-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 177213289) has the molecular formula C30H29F8N7O and a molecular weight of 655.59 g/mol. Its IUPAC name is 6-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 177213289
• Molecular Formula: C30H29F8N7O
• Molecular Weight: 655.59 g/mol
• Exact Mass: 655.23
• IUPAC Name: 6-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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(-c2ccc3c(N4C[C@H]5CC[C@@](C=C(F)F)(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)n1
• InChI: InChI=1S/C30H29F8N7O/c31-15-9-29(5-1-7-45(29)11-15)14-46-27-41-25-18(26(42-27)44-12-16-4-6-28(13-44,43-16)10-20(33)34)3-2-17(23(25)35)24-22(30(36,37)38)19(32)8-21(39)40-24/h2-3,8,10,15-16,43H,1,4-7,9,11-14H2,(H2,39,40)/t15-,16-,28-,29?/m1/s1
• InChIKey: RSWHRWMVNSNURW-XKCIUPEKSA-N
• XLogP: 5.62
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine (CID 177213289) is 6-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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(-c2ccc3c(N4C[C@H]5CC[C@@](C=C(F)F)(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)n1.

What is the InChIKey of 6-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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 RSWHRWMVNSNURW-XKCIUPEKSA-N. The full InChI is InChI=1S/C30H29F8N7O/c31-15-9-29(5-1-7-45(29)11-15)14-46-27-41-25-18(26(42-27)44-12-16-4-6-28(13-44,43-16)10-20(33)34)3-2-17(23(25)35)24-22(30(36,37)38)19(32)8-21(39)40-24/h2-3,8,10,15-16,43H,1,4-7,9,11-14H2,(H2,39,40)/t15-,16-,28-,29?/m1/s1.

What are the key properties of 6-[4-[(1R,5R)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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 655.59 g/mol, XLogP of 5.62, 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)-1-(2,2-difluoroethenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R)-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 177213289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).