5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C37H36F3N9O2S — CID 170679539

About 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 170679539) has the molecular formula C37H36F3N9O2S and a molecular weight of 727.82 g/mol. Its IUPAC name is 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 170679539
• Molecular Formula: C37H36F3N9O2S
• Molecular Weight: 727.82 g/mol
• Exact Mass: 727.27
• IUPAC Name: 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: C=Cc1cc2c(N3CCCn4nc(C(=O)N(C)C)cc4C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(N)c(C#N)c12
• InChI: InChI=1S/C37H36F3N9O2S/c1-4-20-13-24-31(30(40)28(20)23-7-8-26(39)32-29(23)25(16-41)33(42)52-32)43-36(51-19-37-9-5-11-48(37)17-21(38)15-37)44-34(24)47-10-6-12-49-22(18-47)14-27(45-49)35(50)46(2)3/h4,7-8,13-14,21H,1,5-6,9-12,15,17-19,42H2,2-3H3/t21-,37+/m1/s1
• InChIKey: FQYSCYXZCLOHKT-QGHNGAMPSA-N
• XLogP: 6.15
• TPSA: 129.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.82
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 170679539) is 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C=Cc1cc2c(N3CCCn4nc(C(=O)N(C)C)cc4C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c(F)c1-c1ccc(F)c2sc(N)c(C#N)c12.

What is the InChIKey of 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is FQYSCYXZCLOHKT-QGHNGAMPSA-N. The full InChI is InChI=1S/C37H36F3N9O2S/c1-4-20-13-24-31(30(40)28(20)23-7-8-26(39)32-29(23)25(16-41)33(42)52-32)43-36(51-19-37-9-5-11-48(37)17-21(38)15-37)44-34(24)47-10-6-12-49-22(18-47)14-27(45-49)35(50)46(2)3/h4,7-8,13-14,21H,1,5-6,9-12,15,17-19,42H2,2-3H3/t21-,37+/m1/s1.

What are the key properties of 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 727.82 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethenyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 170679539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).