5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide

C34H32ClF3N10O2S — CID 169126190

About 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide

5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide (PubChem CID 169126190) has the molecular formula C34H32ClF3N10O2S and a molecular weight of 737.21 g/mol. Its IUPAC name is 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide
• PubChem CID: 169126190
• Molecular Formula: C34H32ClF3N10O2S
• Molecular Weight: 737.21 g/mol
• Exact Mass: 736.21
• IUPAC Name: 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide
• SMILES: CN(C)C(=O)n1nc2c(n1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)CCC2
• InChI: InChI=1S/C34H32ClF3N10O2S/c1-45(2)33(49)48-43-23-5-3-9-46(15-24(23)44-48)31-19-11-21(35)26(18-6-7-22(37)29-25(18)20(13-39)30(40)51-29)27(38)28(19)41-32(42-31)50-16-34-8-4-10-47(34)14-17(36)12-34/h6-7,11,17H,3-5,8-10,12,14-16,40H2,1-2H3/t17-,34+/m1/s1
• InChIKey: ULJVCBMYAYOAHF-WGLOFEKDSA-N
• XLogP: 5.93
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.21
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide?

The IUPAC name of 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide (CID 169126190) is 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide.

What is the SMILES notation for 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide?

The canonical SMILES for 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide is CN(C)C(=O)n1nc2c(n1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc13)CCC2.

What is the InChIKey of 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide?

The InChIKey is ULJVCBMYAYOAHF-WGLOFEKDSA-N. The full InChI is InChI=1S/C34H32ClF3N10O2S/c1-45(2)33(49)48-43-23-5-3-9-46(15-24(23)44-48)31-19-11-21(35)26(18-6-7-22(37)29-25(18)20(13-39)30(40)51-29)27(38)28(19)41-32(42-31)50-16-34-8-4-10-47(34)14-17(36)12-34/h6-7,11,17H,3-5,8-10,12,14-16,40H2,1-2H3/t17-,34+/m1/s1.

What are the key properties of 5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide?

5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide has a molecular weight of 737.21 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 12 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-chloro-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-tetrahydrotriazolo[4,5-c]azepine-2-carboxamide is sourced from PubChem (CID 169126190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).