2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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

C36H33ClF5N7O2S — CID 170572197

About 2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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 170572197) has the molecular formula C36H33ClF5N7O2S and a molecular weight of 758.22 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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: 170572197
• Molecular Formula: C36H33ClF5N7O2S
• Molecular Weight: 758.22 g/mol
• Exact Mass: 757.20
• IUPAC Name: 2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(CC5)CCN6C(=O)C5CC5(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H33ClF5N7O2S/c37-23-12-20-28(27(40)26(23)19-2-3-24(39)29-25(19)21(15-43)30(44)52-29)45-33(51-17-35-4-1-8-48(35)16-18(38)13-35)46-31(20)47-9-5-34(6-10-47)7-11-49(34)32(50)22-14-36(22,41)42/h2-3,12,18,22H,1,4-11,13-14,16-17,44H2/t18-,22?,35+/m1/s1
• InChIKey: PLJVBQWBNOPELV-KIRZNJSMSA-N
• XLogP: 7.08
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.22
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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 170572197) is 2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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 N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6(CC5)CCN6C(=O)C5CC5(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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 PLJVBQWBNOPELV-KIRZNJSMSA-N. The full InChI is InChI=1S/C36H33ClF5N7O2S/c37-23-12-20-28(27(40)26(23)19-2-3-24(39)29-25(19)21(15-43)30(44)52-29)45-33(51-17-35-4-1-8-48(35)16-18(38)13-35)46-31(20)47-9-5-34(6-10-47)7-11-49(34)32(50)22-14-36(22,41)42/h2-3,12,18,22H,1,4-11,13-14,16-17,44H2/t18-,22?,35+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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 758.22 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.5]nonan-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 170572197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).