5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C22H22ClF4N5O6S — CID 90763906

About 5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90763906) has the molecular formula C22H22ClF4N5O6S and a molecular weight of 595.96 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90763906
• Molecular Formula: C22H22ClF4N5O6S
• Molecular Weight: 595.96 g/mol
• Exact Mass: 595.09
• IUPAC Name: 5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NCC(F)F)N[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1
• InChI: InChI=1S/C22H22ClF4N5O6S/c23-16-4-3-15(39-16)20(35)28-8-12(31-22(36)29-9-17(24)25)19(34)30-11-1-2-13(14(7-11)38-21(26)27)32-5-6-37-10-18(32)33/h1-4,7,12,17,21H,5-6,8-10H2,(H,28,35)(H,30,34)(H2,29,31,36)/t12-/m1/s1
• InChIKey: GBSFUIJNFARWSV-GFCCVEGCSA-N
• XLogP: 2.67
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.96
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 90763906) is 5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NCC(F)F)N[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1.

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

The InChIKey is GBSFUIJNFARWSV-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22ClF4N5O6S/c23-16-4-3-15(39-16)20(35)28-8-12(31-22(36)29-9-17(24)25)19(34)30-11-1-2-13(14(7-11)38-21(26)27)32-5-6-37-10-18(32)33/h1-4,7,12,17,21H,5-6,8-10H2,(H,28,35)(H,30,34)(H2,29,31,36)/t12-/m1/s1.

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

5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 595.96 g/mol, XLogP of 2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-(2,2-difluoroethylcarbamoylamino)-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90763906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).