6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

C33H35ClF7N7O — CID 177213383

About 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 177213383) has the molecular formula C33H35ClF7N7O and a molecular weight of 714.13 g/mol. Its IUPAC name is 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 177213383
• Molecular Formula: C33H35ClF7N7O
• Molecular Weight: 714.13 g/mol
• Exact Mass: 713.25
• IUPAC Name: 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(N)nc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)C(C=C(F)F)NC5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C33H35ClF7N7O/c1-16-7-24(42)44-29(26(16)33(39,40)41)25-21(34)8-20-28(27(25)38)45-31(49-15-32-5-2-6-48(32)14-19(35)10-32)46-30(20)47-12-17-3-4-18(13-47)22(43-11-17)9-23(36)37/h7-9,17-19,22,43H,2-6,10-15H2,1H3,(H2,42,44)/t17-,18-,19+,22?,32?/m0/s1
• InChIKey: LZIAYTZEKDRSJM-NAZOCUKGSA-N
• XLogP: 6.93
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.13
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 177213383) is 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(N)nc(-c2c(Cl)cc3c(N4C[C@H]5CC[C@@H](C4)C(C=C(F)F)NC5)nc(OCC45CCCN4C[C@H](F)C5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is LZIAYTZEKDRSJM-NAZOCUKGSA-N. The full InChI is InChI=1S/C33H35ClF7N7O/c1-16-7-24(42)44-29(26(16)33(39,40)41)25-21(34)8-20-28(27(25)38)45-31(49-15-32-5-2-6-48(32)14-19(35)10-32)46-30(20)47-12-17-3-4-18(13-47)22(43-11-17)9-23(36)37/h7-9,17-19,22,43H,2-6,10-15H2,1H3,(H2,42,44)/t17-,18-,19+,22?,32?/m0/s1.

What are the key properties of 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?

6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 714.13 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-4-[(1S,5S)-6-(2,2-difluoroethenyl)-3,7-diazabicyclo[3.3.2]decan-3-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 177213383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).