2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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

C38H34ClF5N8O2S — CID 171415797

About 2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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 171415797) has the molecular formula C38H34ClF5N8O2S and a molecular weight of 797.25 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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: 171415797
• Molecular Formula: C38H34ClF5N8O2S
• Molecular Weight: 797.25 g/mol
• Exact Mass: 796.21
• IUPAC Name: 2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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(N5CCC(F)(F)CC6(CN(C(=O)[C@@H]7C[C@H]7C#N)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H34ClF5N8O2S/c39-25-9-23-30(29(42)28(25)21-2-3-26(41)31-27(21)24(12-46)32(47)55-31)48-35(54-18-37-4-1-6-52(37)13-20(40)10-37)49-33(23)50-7-5-38(43,44)14-36(15-50)16-51(17-36)34(53)22-8-19(22)11-45/h2-3,9,19-20,22H,1,4-8,10,13-18,47H2/t19-,20+,22+,37-/m0/s1
• InChIKey: PQKURCZGEBXAPG-FTQOCFGESA-N
• XLogP: 7.08
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.25
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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 171415797) is 2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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(N5CCC(F)(F)CC6(CN(C(=O)[C@@H]7C[C@H]7C#N)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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 PQKURCZGEBXAPG-FTQOCFGESA-N. The full InChI is InChI=1S/C38H34ClF5N8O2S/c39-25-9-23-30(29(42)28(25)21-2-3-26(41)31-27(21)24(12-46)32(47)55-31)48-35(54-18-37-4-1-6-52(37)13-20(40)10-37)49-33(23)50-7-5-38(43,44)14-36(15-50)16-51(17-36)34(53)22-8-19(22)11-45/h2-3,9,19-20,22H,1,4-8,10,13-18,47H2/t19-,20+,22+,37-/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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 797.25 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[2-[(1R,2R)-2-cyanocyclopropanecarbonyl]-6,6-difluoro-2,9-diazaspiro[3.6]decan-9-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 171415797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).