5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C22H23ClF4N4O4S — CID 91384025

About 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91384025) has the molecular formula C22H23ClF4N4O4S and a molecular weight of 550.96 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91384025
• Molecular Formula: C22H23ClF4N4O4S
• Molecular Weight: 550.96 g/mol
• Exact Mass: 550.11
• IUPAC Name: 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CN(CC(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F
• InChI: InChI=1S/C22H23ClF4N4O4S/c1-30(10-18(24)25)15(9-28-22(34)16-4-5-17(23)36-16)21(33)29-14-3-2-12(8-13(14)20(26)27)31-6-7-35-11-19(31)32/h2-5,8,15,18,20H,6-7,9-11H2,1H3,(H,28,34)(H,29,33)/t15-/m1/s1
• InChIKey: RWAHBCCRYPHNSM-OAHLLOKOSA-N
• XLogP: 3.64
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.96
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 91384025) is 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is CN(CC(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F.

What is the InChIKey of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is RWAHBCCRYPHNSM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23ClF4N4O4S/c1-30(10-18(24)25)15(9-28-22(34)16-4-5-17(23)36-16)21(33)29-14-3-2-12(8-13(14)20(26)27)31-6-7-35-11-19(31)32/h2-5,8,15,18,20H,6-7,9-11H2,1H3,(H,28,34)(H,29,33)/t15-/m1/s1.

What are the key properties of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 550.96 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(methyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91384025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).