6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile

C31H29ClF5N5O2 — CID 167240688

About 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile

6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile (PubChem CID 167240688) has the molecular formula C31H29ClF5N5O2 and a molecular weight of 634.05 g/mol. Its IUPAC name is 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile
• PubChem CID: 167240688
• Molecular Formula: C31H29ClF5N5O2
• Molecular Weight: 634.05 g/mol
• Exact Mass: 633.19
• IUPAC Name: 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile
• SMILES: N#Cc1cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)cc2c(F)c1-c1cc(O)cc(Cl)c1C(F)(F)F
• InChI: InChI=1S/C31H29ClF5N5O2/c32-24-8-20(43)7-23(27(24)31(35,36)37)26-16(11-38)6-22-21(28(26)34)9-25(40-29(22)41-13-18-2-3-19(14-41)39-18)44-15-30-4-1-5-42(30)12-17(33)10-30/h6-9,17-19,39,43H,1-5,10,12-15H2/t17-,18?,19?,30+/m1/s1
• InChIKey: YNLSJIZRZANFQD-KBGXGACLSA-N
• XLogP: 6.19
• TPSA: 84.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.05
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile?

The IUPAC name of 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile (CID 167240688) is 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile.

What is the SMILES notation for 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile?

The canonical SMILES for 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile is N#Cc1cc2c(N3CC4CCC(C3)N4)nc(OC[C@@]34CCCN3C[C@H](F)C4)cc2c(F)c1-c1cc(O)cc(Cl)c1C(F)(F)F.

What is the InChIKey of 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile?

The InChIKey is YNLSJIZRZANFQD-KBGXGACLSA-N. The full InChI is InChI=1S/C31H29ClF5N5O2/c32-24-8-20(43)7-23(27(24)31(35,36)37)26-16(11-38)6-22-21(28(26)34)9-25(40-29(22)41-13-18-2-3-19(14-41)39-18)44-15-30-4-1-5-42(30)12-17(33)10-30/h6-9,17-19,39,43H,1-5,10,12-15H2/t17-,18?,19?,30+/m1/s1.

What are the key properties of 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile?

6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile has a molecular weight of 634.05 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]isoquinoline-7-carbonitrile is sourced from PubChem (CID 167240688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).