(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide

C19H12ClF5N4O2S — CID 168966864

About (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide

(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide (PubChem CID 168966864) has the molecular formula C19H12ClF5N4O2S and a molecular weight of 490.84 g/mol. Its IUPAC name is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide
• PubChem CID: 168966864
• Molecular Formula: C19H12ClF5N4O2S
• Molecular Weight: 490.84 g/mol
• Exact Mass: 490.03
• IUPAC Name: (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide
• SMILES: CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2ccsc2n1)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C19H12ClF5N4O2S/c1-28(11-3-2-10(21)14(20)15(11)22)17(30)12-7-26-18(31)29(12)13-6-9(19(23,24)25)8-4-5-32-16(8)27-13/h2-6,12H,7H2,1H3,(H,26,31)/t12-/m0/s1
• InChIKey: IGRYWMMDFFHJNY-LBPRGKRZSA-N
• XLogP: 4.81
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.84
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide?

The IUPAC name of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide (CID 168966864) is (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide.

What is the SMILES notation for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide?

The canonical SMILES for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide is CN(C(=O)[C@@H]1CNC(=O)N1c1cc(C(F)(F)F)c2ccsc2n1)c1ccc(F)c(Cl)c1F.

What is the InChIKey of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide?

The InChIKey is IGRYWMMDFFHJNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H12ClF5N4O2S/c1-28(11-3-2-10(21)14(20)15(11)22)17(30)12-7-26-18(31)29(12)13-6-9(19(23,24)25)8-4-5-32-16(8)27-13/h2-6,12H,7H2,1H3,(H,26,31)/t12-/m0/s1.

What are the key properties of (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide?

(4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide has a molecular weight of 490.84 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(3-chloro-2,4-difluorophenyl)-N-methyl-2-oxo-3-[4-(trifluoromethyl)thieno[2,3-b]pyridin-6-yl]imidazolidine-4-carboxamide is sourced from PubChem (CID 168966864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).