2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C33H30ClF6N7OS — CID 164878614

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 164878614) has the molecular formula C33H30ClF6N7OS and a molecular weight of 722.16 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 164878614
• Molecular Formula: C33H30ClF6N7OS
• Molecular Weight: 722.16 g/mol
• Exact Mass: 721.18
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6CC(F)(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H30ClF6N7OS/c34-22-8-20-27(26(37)25(22)19-4-5-23(36)28-24(19)21(10-41)29(42)49-28)43-31(48-15-32-6-1-7-46(32)11-16(35)9-32)44-30(20)45-12-17-2-3-18(13-45)47(17)14-33(38,39)40/h4-5,8,16-18H,1-3,6-7,9,11-15,42H2/t16-,17?,18?,32+/m1/s1
• InChIKey: KSQOUZVFJLHQRB-RDGFBWLPSA-N
• XLogP: 7.07
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.16
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 164878614) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6CC(F)(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is KSQOUZVFJLHQRB-RDGFBWLPSA-N. The full InChI is InChI=1S/C33H30ClF6N7OS/c34-22-8-20-27(26(37)25(22)19-4-5-23(36)28-24(19)21(10-41)29(42)49-28)43-31(48-15-32-6-1-7-46(32)11-16(35)9-32)44-30(20)45-12-17-2-3-18(13-45)47(17)14-33(38,39)40/h4-5,8,16-18H,1-3,6-7,9,11-15,42H2/t16-,17?,18?,32+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 722.16 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 164878614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).