(2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide

C29H25F3N4O5S — CID 170962489

About (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide

(2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide (PubChem CID 170962489) has the molecular formula C29H25F3N4O5S and a molecular weight of 598.60 g/mol. Its IUPAC name is (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 170962489
• Molecular Formula: C29H25F3N4O5S
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.15
• IUPAC Name: (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide
• SMILES: Cc1ccc(Oc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)Nc3cc4cnccc4s3)c2F)cc1
• InChI: InChI=1S/C29H25F3N4O5S/c1-16-5-7-18(8-6-16)40-22-4-2-3-20(26(22)30)27(38)34-14-25(37)36-15-19(41-29(31)32)12-21(36)28(39)35-24-11-17-13-33-10-9-23(17)42-24/h2-11,13,19,21,29H,12,14-15H2,1H3,(H,34,38)(H,35,39)/t19-,21+/m1/s1
• InChIKey: ICBMGYNHHUTOMD-CTNGQTDRSA-N
• XLogP: 5.11
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide (CID 170962489) is (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide is Cc1ccc(Oc2cccc(C(=O)NCC(=O)N3C[C@H](OC(F)F)C[C@H]3C(=O)Nc3cc4cnccc4s3)c2F)cc1.

What is the InChIKey of (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide?

The InChIKey is ICBMGYNHHUTOMD-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H25F3N4O5S/c1-16-5-7-18(8-6-16)40-22-4-2-3-20(26(22)30)27(38)34-14-25(37)36-15-19(41-29(31)32)12-21(36)28(39)35-24-11-17-13-33-10-9-23(17)42-24/h2-11,13,19,21,29H,12,14-15H2,1H3,(H,34,38)(H,35,39)/t19-,21+/m1/s1.

What are the key properties of (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide?

(2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 598.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(difluoromethoxy)-1-[2-[[2-fluoro-3-(4-methylphenoxy)benzoyl]amino]acetyl]-N-thieno[3,2-c]pyridin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 170962489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).