2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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

C40H39ClF5N9O2S — CID 171415655

About 2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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 171415655) has the molecular formula C40H39ClF5N9O2S and a molecular weight of 840.32 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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: 171415655
• Molecular Formula: C40H39ClF5N9O2S
• Molecular Weight: 840.32 g/mol
• Exact Mass: 839.26
• IUPAC Name: 2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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(N5CCCCC6(CN(C(=O)c7ccnn7CCC(F)F)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C40H39ClF5N9O2S/c41-26-14-24-33(32(46)31(26)23-4-5-27(43)34-30(23)25(16-47)35(48)58-34)50-38(57-21-40-9-3-12-54(40)17-22(42)15-40)51-36(24)52-11-2-1-8-39(18-52)19-53(20-39)37(56)28-6-10-49-55(28)13-7-29(44)45/h4-6,10,14,22,29H,1-3,7-9,11-13,15,17-21,48H2/t22-,40+/m1/s1
• InChIKey: OASZRGXICMSSQH-MDADGFHKSA-N
• XLogP: 7.84
• TPSA: 129.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.32
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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 171415655) is 2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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(N5CCCCC6(CN(C(=O)c7ccnn7CCC(F)F)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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 OASZRGXICMSSQH-MDADGFHKSA-N. The full InChI is InChI=1S/C40H39ClF5N9O2S/c41-26-14-24-33(32(46)31(26)23-4-5-27(43)34-30(23)25(16-47)35(48)58-34)50-38(57-21-40-9-3-12-54(40)17-22(42)15-40)51-36(24)52-11-2-1-8-39(18-52)19-53(20-39)37(56)28-6-10-49-55(28)13-7-29(44)45/h4-6,10,14,22,29H,1-3,7-9,11-13,15,17-21,48H2/t22-,40+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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 840.32 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[2-[2-(3,3-difluoropropyl)pyrazole-3-carbonyl]-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 171415655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).