2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C40H41ClF4N10O2S — CID 171827222

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171827222) has the molecular formula C40H41ClF4N10O2S and a molecular weight of 837.35 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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171827222
• Molecular Formula: C40H41ClF4N10O2S
• Molecular Weight: 837.35 g/mol
• Exact Mass: 836.28
• 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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)[C@H]1N(C(=O)n2cnc(F)n2)C[C@]12CCC[C@H](C)N(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)C2
• InChI: InChI=1S/C40H41ClF4N10O2S/c1-20(2)33-39(17-54(33)38(56)55-19-48-36(45)51-55)9-4-6-21(3)53(16-39)35-24-12-26(41)29(23-7-8-27(43)32-28(23)25(14-46)34(47)58-32)30(44)31(24)49-37(50-35)57-18-40-10-5-11-52(40)15-22(42)13-40/h7-8,12,19-22,33H,4-6,9-11,13,15-18,47H2,1-3H3/t21-,22+,33+,39+,40-/m0/s1
• InChIKey: CZAKBLRIWSNBME-UKEOTWECSA-N
• XLogP: 7.96
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.35
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171827222) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(C)[C@H]1N(C(=O)n2cnc(F)n2)C[C@]12CCC[C@H](C)N(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)C2.

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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is CZAKBLRIWSNBME-UKEOTWECSA-N. The full InChI is InChI=1S/C40H41ClF4N10O2S/c1-20(2)33-39(17-54(33)38(56)55-19-48-36(45)51-55)9-4-6-21(3)53(16-39)35-24-12-26(41)29(23-7-8-27(43)32-28(23)25(14-46)34(47)58-32)30(44)31(24)49-37(50-35)57-18-40-10-5-11-52(40)15-22(42)13-40/h7-8,12,19-22,33H,4-6,9-11,13,15-18,47H2,1-3H3/t21-,22+,33+,39+,40-/m0/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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 837.35 g/mol, XLogP of 7.96, 6 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-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,4R,8S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-8-methyl-3-propan-2-yl-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171827222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).