N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

C21H23F5N4O3S — CID 69043623

About N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 69043623) has the molecular formula C21H23F5N4O3S and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• PubChem CID: 69043623
• Molecular Formula: C21H23F5N4O3S
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
• SMILES: CC(C)Nc1nc(C(F)(F)F)ccc1C=CC(=O)NCCc1cc(F)c(NS(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C21H23F5N4O3S/c1-12(2)28-20-14(4-6-17(29-20)21(24,25)26)5-7-18(31)27-9-8-13-10-15(22)19(16(23)11-13)30-34(3,32)33/h4-7,10-12,30H,8-9H2,1-3H3,(H,27,31)(H,28,29)
• InChIKey: WKODNXPOJJGIRN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 69043623) is N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CC(C)Nc1nc(C(F)(F)F)ccc1C=CC(=O)NCCc1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is WKODNXPOJJGIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O3S/c1-12(2)28-20-14(4-6-17(29-20)21(24,25)26)5-7-18(31)27-9-8-13-10-15(22)19(16(23)11-13)30-34(3,32)33/h4-7,10-12,30H,8-9H2,1-3H3,(H,27,31)(H,28,29).

What are the key properties of N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 506.50 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 69043623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).