N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide

C36H34Cl2F2N10O2S — CID 171827217

About N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide

N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide (PubChem CID 171827217) has the molecular formula C36H34Cl2F2N10O2S and a molecular weight of 779.70 g/mol. Its IUPAC name is N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide
• PubChem CID: 171827217
• Molecular Formula: C36H34Cl2F2N10O2S
• Molecular Weight: 779.70 g/mol
• Exact Mass: 778.19
• IUPAC Name: N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCC(N(C(=O)n6cnc(Cl)n6)C6CC6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H34Cl2F2N10O2S/c37-24-14-22-29(28(40)27(24)21-7-8-25(39)30-26(21)23(15-41)31(42)53-30)44-34(52-17-36-9-2-12-48(36)13-3-10-36)45-32(22)47-11-1-4-20(16-47)50(19-5-6-19)35(51)49-18-43-33(38)46-49/h7-8,14,18-20H,1-6,9-13,16-17,42H2
• InChIKey: YVTNXKXLRLGFNI-UHFFFAOYSA-N
• XLogP: 7.25
• 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	779.70
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide?

The IUPAC name of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide (CID 171827217) is N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide.

What is the SMILES notation for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide?

The canonical SMILES for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCC(N(C(=O)n6cnc(Cl)n6)C6CC6)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide?

The InChIKey is YVTNXKXLRLGFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2F2N10O2S/c37-24-14-22-29(28(40)27(24)21-7-8-25(39)30-26(21)23(15-41)31(42)53-30)44-34(52-17-36-9-2-12-48(36)13-3-10-36)45-32(22)47-11-1-4-20(16-47)50(19-5-6-19)35(51)49-18-43-33(38)46-49/h7-8,14,18-20H,1-6,9-13,16-17,42H2.

What are the key properties of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide?

N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide has a molecular weight of 779.70 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 171827217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).