N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

About N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (PubChem CID 68779710) has the molecular formula C21H23F5N4O3S and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
PubChem CID	68779710
Molecular Formula	C21H23F5N4O3S
Molecular Weight	506.50 g/mol
Exact Mass	506.14
IUPAC Name	N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
SMILES	CCCNc1nc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1
InChI	InChI=1S/C21H23F5N4O3S/c1-4-9-27-20-13(5-7-17(29-20)21(24,25)26)6-8-18(31)28-12(2)14-10-15(22)19(16(23)11-14)30-34(3,32)33/h5-8,10-12,30H,4,9H2,1-3H3,(H,27,29)(H,28,31)/t12-/m1/s1
InChIKey	IOXQPMSTVGFBQN-GFCCVEGCSA-N
XLogP	4.46
TPSA	100.19 Å²
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	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide (CID 68779710) is N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is CCCNc1nc(C(F)(F)F)ccc1C=CC(=O)N[C@H](C)c1cc(F)c(NS(C)(=O)=O)c(F)c1.

What is the InChIKey of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

The InChIKey is IOXQPMSTVGFBQN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23F5N4O3S/c1-4-9-27-20-13(5-7-17(29-20)21(24,25)26)6-8-18(31)28-12(2)14-10-15(22)19(16(23)11-14)30-34(3,32)33/h5-8,10-12,30H,4,9H2,1-3H3,(H,27,29)(H,28,31)/t12-/m1/s1.

What are the key properties of N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide?

N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 506.50 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 68779710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).