2-amino-4-[6-chloro-4-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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

C41H40ClF5N10O2S — CID 171827273

About 2-amino-4-[6-chloro-4-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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 171827273) has the molecular formula C41H40ClF5N10O2S and a molecular weight of 867.35 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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: 171827273
• Molecular Formula: C41H40ClF5N10O2S
• Molecular Weight: 867.35 g/mol
• Exact Mass: 866.27
• IUPAC Name: 2-amino-4-[6-chloro-4-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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]1CC[C@]2(CN(C(=O)n3cnc(C(F)F)n3)[C@@H]2C2CCC2)CN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
• InChI: InChI=1S/C41H40ClF5N10O2S/c1-20-8-10-40(17-56(33(40)21-4-2-5-21)39(58)57-19-50-36(53-57)34(46)47)16-55(20)37-24-12-26(42)29(23-6-7-27(44)32-28(23)25(14-48)35(49)60-32)30(45)31(24)51-38(52-37)59-18-41-9-3-11-54(41)15-22(43)13-41/h6-7,12,19-22,33-34H,2-5,8-11,13,15-18,49H2,1H3/t20-,22+,33+,40+,41-/m0/s1
• InChIKey: OXBOJUCSOYGJFU-ZJHAFQMKSA-N
• XLogP: 8.51
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.35
LogP ≤ 5	8.51
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-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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 171827273) is 2-amino-4-[6-chloro-4-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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]1CC[C@]2(CN(C(=O)n3cnc(C(F)F)n3)[C@@H]2C2CCC2)CN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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 OXBOJUCSOYGJFU-ZJHAFQMKSA-N. The full InChI is InChI=1S/C41H40ClF5N10O2S/c1-20-8-10-40(17-56(33(40)21-4-2-5-21)39(58)57-19-50-36(53-57)34(46)47)16-55(20)37-24-12-26(42)29(23-6-7-27(44)32-28(23)25(14-48)35(49)60-32)30(45)31(24)51-38(52-37)59-18-41-9-3-11-54(41)15-22(43)13-41/h6-7,12,19-22,33-34H,2-5,8-11,13,15-18,49H2,1H3/t20-,22+,33+,40+,41-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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 867.35 g/mol, XLogP of 8.51, 7 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-[(3R,4R,7S)-3-cyclobutyl-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-2,8-diazaspiro[3.5]nonan-8-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 171827273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).