2-amino-4-[6-chloro-4-[(3R,4R,7S)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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

C40H40ClF5N10O2S — CID 171827129

About 2-amino-4-[6-chloro-4-[(3R,4R,7S)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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 171827129) has the molecular formula C40H40ClF5N10O2S and a molecular weight of 855.34 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(3R,4R,7S)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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: 171827129
• Molecular Formula: C40H40ClF5N10O2S
• Molecular Weight: 855.34 g/mol
• Exact Mass: 854.27
• IUPAC Name: 2-amino-4-[6-chloro-4-[(3R,4R,7S)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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: CC(C)[C@H]1N(C(=O)n2cnc(C(F)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/C40H40ClF5N10O2S/c1-19(2)32-39(16-55(32)38(57)56-18-49-35(52-56)33(45)46)9-7-20(3)54(15-39)36-23-11-25(41)28(22-5-6-26(43)31-27(22)24(13-47)34(48)59-31)29(44)30(23)50-37(51-36)58-17-40-8-4-10-53(40)14-21(42)12-40/h5-6,11,18-21,32-33H,4,7-10,12,14-17,48H2,1-3H3/t20-,21+,32+,39+,40-/m0/s1
• InChIKey: ABWKPWPVYIBGIU-XVEKFHRXSA-N
• XLogP: 8.36
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.34
LogP ≤ 5	8.36
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)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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 171827129) is 2-amino-4-[6-chloro-4-[(3R,4R,7S)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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 CC(C)[C@H]1N(C(=O)n2cnc(C(F)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-4-[(3R,4R,7S)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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 ABWKPWPVYIBGIU-XVEKFHRXSA-N. The full InChI is InChI=1S/C40H40ClF5N10O2S/c1-19(2)32-39(16-55(32)38(57)56-18-49-35(52-56)33(45)46)9-7-20(3)54(15-39)36-23-11-25(41)28(22-5-6-26(43)31-27(22)24(13-47)34(48)59-31)29(44)30(23)50-37(51-36)58-17-40-8-4-10-53(40)14-21(42)12-40/h5-6,11,18-21,32-33H,4,7-10,12,14-17,48H2,1-3H3/t20-,21+,32+,39+,40-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[(3R,4R,7S)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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 855.34 g/mol, XLogP of 8.36, 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)-2-[3-(difluoromethyl)-1,2,4-triazole-1-carbonyl]-7-methyl-3-propan-2-yl-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 171827129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).