6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C20H13ClF5N5O3S — CID 168966812

About 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 168966812) has the molecular formula C20H13ClF5N5O3S and a molecular weight of 533.87 g/mol. Its IUPAC name is 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 168966812
• Molecular Formula: C20H13ClF5N5O3S
• Molecular Weight: 533.87 g/mol
• Exact Mass: 533.03
• IUPAC Name: 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2cc(C(N)=O)sc2n1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C20H13ClF5N5O3S/c1-30(10-3-2-9(22)14(21)15(10)23)18(33)11-6-28-19(34)31(11)13-5-8(20(24,25)26)7-4-12(16(27)32)35-17(7)29-13/h2-5,11H,6H2,1H3,(H2,27,32)(H,28,34)/t11-/m0/s1
• InChIKey: OOSWWSBEWDUQEU-NSHDSACASA-N
• XLogP: 3.91
• TPSA: 108.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.87
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 168966812) is 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2cc(C(N)=O)sc2n1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is OOSWWSBEWDUQEU-NSHDSACASA-N. The full InChI is InChI=1S/C20H13ClF5N5O3S/c1-30(10-3-2-9(22)14(21)15(10)23)18(33)11-6-28-19(34)31(11)13-5-8(20(24,25)26)7-4-12(16(27)32)35-17(7)29-13/h2-5,11H,6H2,1H3,(H2,27,32)(H,28,34)/t11-/m0/s1.

What are the key properties of 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 533.87 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-5-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-2-oxoimidazolidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 168966812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).