2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H31Cl2F3N10O2S — CID 170571959

About 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170571959) has the molecular formula C35H31Cl2F3N10O2S and a molecular weight of 783.67 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170571959
• Molecular Formula: C35H31Cl2F3N10O2S
• Molecular Weight: 783.67 g/mol
• Exact Mass: 782.17
• IUPAC Name: 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H]1C[C@@]2(CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc34)C2)N1C(=O)n1cnc(Cl)n1
• InChI: InChI=1S/C35H31Cl2F3N10O2S/c1-17-10-34(50(17)33(51)49-16-43-31(37)46-49)6-8-47(14-34)30-20-9-22(36)25(19-3-4-23(39)28-24(19)21(12-41)29(42)53-28)26(40)27(20)44-32(45-30)52-15-35-5-2-7-48(35)13-18(38)11-35/h3-4,9,16-18H,2,5-8,10-11,13-15,42H2,1H3/t17-,18+,34+,35-/m0/s1
• InChIKey: MJGQCZYOJAVILD-JFTNNESRSA-N
• XLogP: 6.81
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.67
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170571959) is 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H]1C[C@@]2(CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc34)C2)N1C(=O)n1cnc(Cl)n1.

What is the InChIKey of 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MJGQCZYOJAVILD-JFTNNESRSA-N. The full InChI is InChI=1S/C35H31Cl2F3N10O2S/c1-17-10-34(50(17)33(51)49-16-43-31(37)46-49)6-8-47(14-34)30-20-9-22(36)25(19-3-4-23(39)28-24(19)21(12-41)29(42)53-28)26(40)27(20)44-32(45-30)52-15-35-5-2-7-48(35)13-18(38)11-35/h3-4,9,16-18H,2,5-8,10-11,13-15,42H2,1H3/t17-,18+,34+,35-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 783.67 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[(2S,4R)-1-(3-chloro-1,2,4-triazole-1-carbonyl)-2-methyl-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170571959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).