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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C39H39ClF4N10O2S — CID 171827177

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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 171827177) has the molecular formula C39H39ClF4N10O2S and a molecular weight of 823.32 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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 171827177
• Molecular Formula: C39H39ClF4N10O2S
• Molecular Weight: 823.32 g/mol
• Exact Mass: 822.26
• 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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC(C)[C@H]1N(C(=O)n2cnc(F)n2)C[C@]12CC[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/C39H39ClF4N10O2S/c1-19(2)32-38(16-53(32)37(55)54-18-47-35(44)50-54)9-7-20(3)52(15-38)34-23-11-25(40)28(22-5-6-26(42)31-27(22)24(13-45)33(46)57-31)29(43)30(23)48-36(49-34)56-17-39-8-4-10-51(39)14-21(41)12-39/h5-6,11,18-21,32H,4,7-10,12,14-17,46H2,1-3H3/t20-,21+,32+,38+,39-/m0/s1
• InChIKey: SZLMTYGQFIGSJX-DMXVUNJASA-N
• XLogP: 7.57
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.32
LogP ≤ 5	7.57
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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 171827177) 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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(C)[C@H]1N(C(=O)n2cnc(F)n2)C[C@]12CC[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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is SZLMTYGQFIGSJX-DMXVUNJASA-N. The full InChI is InChI=1S/C39H39ClF4N10O2S/c1-19(2)32-38(16-53(32)37(55)54-18-47-35(44)50-54)9-7-20(3)52(15-38)34-23-11-25(40)28(22-5-6-26(42)31-27(22)24(13-45)33(46)57-31)29(43)30(23)48-36(49-34)56-17-39-8-4-10-51(39)14-21(41)12-39/h5-6,11,18-21,32H,4,7-10,12,14-17,46H2,1-3H3/t20-,21+,32+,38+,39-/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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 823.32 g/mol, XLogP of 7.57, 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,7S)-2-(3-fluoro-1,2,4-triazole-1-carbonyl)-7-methyl-3-propan-2-yl-2,8-diazaspiro[3.5]nonan-8-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 171827177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).