7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

C34H36ClF2N5O5S2 — CID 171568732

About 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 171568732) has the molecular formula C34H36ClF2N5O5S2 and a molecular weight of 732.28 g/mol. Its IUPAC name is 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 171568732
• Molecular Formula: C34H36ClF2N5O5S2
• Molecular Weight: 732.28 g/mol
• Exact Mass: 731.18
• IUPAC Name: 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@H](N2C[C@@H]4CC(F)(F)C[C@@H]4C2)CC3)c2scc(C(=O)NS(C)(=O)=O)c2n1
• InChI: InChI=1S/C34H36ClF2N5O5S2/c1-18-10-25(31-30(38-18)27(17-48-31)32(43)40-49(3,45)46)24-11-22(35)4-7-29(24)47-9-8-42-19(2)39-28-6-5-23(12-26(28)33(42)44)41-15-20-13-34(36,37)14-21(20)16-41/h4,7,10-11,17,20-21,23H,5-6,8-9,12-16H2,1-3H3,(H,40,43)/t20-,21+,23-/m1/s1
• InChIKey: BBGFUJSBHXNHKM-FUPPJEDESA-N
• XLogP: 5.39
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.28
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 171568732) is 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is Cc1cc(-c2cc(Cl)ccc2OCCn2c(C)nc3c(c2=O)C[C@H](N2C[C@@H]4CC(F)(F)C[C@@H]4C2)CC3)c2scc(C(=O)NS(C)(=O)=O)c2n1.

What is the InChIKey of 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The InChIKey is BBGFUJSBHXNHKM-FUPPJEDESA-N. The full InChI is InChI=1S/C34H36ClF2N5O5S2/c1-18-10-25(31-30(38-18)27(17-48-31)32(43)40-49(3,45)46)24-11-22(35)4-7-29(24)47-9-8-42-19(2)39-28-6-5-23(12-26(28)33(42)44)41-15-20-13-34(36,37)14-21(20)16-41/h4,7,10-11,17,20-21,23H,5-6,8-9,12-16H2,1-3H3,(H,40,43)/t20-,21+,23-/m1/s1.

What are the key properties of 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 732.28 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[(6R)-6-[(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]-5-chlorophenyl]-5-methyl-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 171568732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).