5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C24H26ClF3N4O4S — CID 90870768

About 5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90870768) has the molecular formula C24H26ClF3N4O4S and a molecular weight of 559.01 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90870768
• Molecular Formula: C24H26ClF3N4O4S
• Molecular Weight: 559.01 g/mol
• Exact Mass: 558.13
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC(F)F)C1CCC1)c1ccc(Cl)s1
• InChI: InChI=1S/C24H26ClF3N4O4S/c25-20-7-6-19(37-20)24(35)29-11-18(32(12-21(27)28)15-2-1-3-15)23(34)30-14-4-5-17(16(26)10-14)31-8-9-36-13-22(31)33/h4-7,10,15,18,21H,1-3,8-9,11-13H2,(H,29,35)(H,30,34)/t18-/m0/s1
• InChIKey: DULCFUBIWNQSOY-SFHVURJKSA-N
• XLogP: 3.76
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.01
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 90870768) is 5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC(F)F)C1CCC1)c1ccc(Cl)s1.

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

The InChIKey is DULCFUBIWNQSOY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26ClF3N4O4S/c25-20-7-6-19(37-20)24(35)29-11-18(32(12-21(27)28)15-2-1-3-15)23(34)30-14-4-5-17(16(26)10-14)31-8-9-36-13-22(31)33/h4-7,10,15,18,21H,1-3,8-9,11-13H2,(H,29,35)(H,30,34)/t18-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 559.01 g/mol, XLogP of 3.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90870768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).