N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide

C35H33Cl2F3N10O2S — CID 171827136

About N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide

N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide (PubChem CID 171827136) has the molecular formula C35H33Cl2F3N10O2S and a molecular weight of 785.68 g/mol. Its IUPAC name is N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide
• PubChem CID: 171827136
• Molecular Formula: C35H33Cl2F3N10O2S
• Molecular Weight: 785.68 g/mol
• Exact Mass: 784.18
• IUPAC Name: N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide
• SMILES: CCN(C(=O)n1cnc(Cl)n1)C1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)[C@@H]1C
• InChI: InChI=1S/C35H33Cl2F3N10O2S/c1-3-48(34(51)50-16-43-32(37)46-50)24-7-10-49(17(24)2)31-20-11-22(36)26(19-5-6-23(39)29-25(19)21(13-41)30(42)53-29)27(40)28(20)44-33(45-31)52-15-35-8-4-9-47(35)14-18(38)12-35/h5-6,11,16-18,24H,3-4,7-10,12,14-15,42H2,1-2H3/t17-,18-,24?,35+/m1/s1
• InChIKey: YMHPZIUDQQAGQL-WUMQKFLRSA-N
• XLogP: 7.05
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.68
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide?

The IUPAC name of N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide (CID 171827136) is N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide is CCN(C(=O)n1cnc(Cl)n1)C1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)[C@@H]1C.

What is the InChIKey of N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide?

The InChIKey is YMHPZIUDQQAGQL-WUMQKFLRSA-N. The full InChI is InChI=1S/C35H33Cl2F3N10O2S/c1-3-48(34(51)50-16-43-32(37)46-50)24-7-10-49(17(24)2)31-20-11-22(36)26(19-5-6-23(39)29-25(19)21(13-41)30(42)53-29)27(40)28(20)44-33(45-31)52-15-35-8-4-9-47(35)14-18(38)12-35/h5-6,11,16-18,24H,3-4,7-10,12,14-15,42H2,1-2H3/t17-,18-,24?,35+/m1/s1.

What are the key properties of N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide?

N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide has a molecular weight of 785.68 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[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]-2-methylpyrrolidin-3-yl]-3-chloro-N-ethyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 171827136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).