3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C21H24F4N4O3S — CID 68782970

IUPAC3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCCC(C)Nc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H24F4N4O3S/c1-4-13(2)27-20-15(6-9-18(28-20)21(23,24)25)7-10-19(30)26-12-14-5-8-17(16(22)11-14)29-33(3,31)32/h5-11,13,29H,4,12H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyRKKREVVOFRMPQQ-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.15
Rot. Bonds9

About 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 68782970) has the molecular formula C21H24F4N4O3S and a molecular weight of 488.51 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID68782970
Molecular FormulaC21H24F4N4O3S
Molecular Weight488.51 g/mol
Exact Mass488.15
IUPAC Name3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCCC(C)Nc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H24F4N4O3S/c1-4-13(2)27-20-15(6-9-18(28-20)21(23,24)25)7-10-19(30)26-12-14-5-8-17(16(22)11-14)29-33(3,31)32/h5-11,13,29H,4,12H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyRKKREVVOFRMPQQ-UHFFFAOYSA-N
XLogP4.15
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68786022
(E)-3-[2-anilino-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598256
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
3-[2-[(2R)-butan-2-yl]-6-(trifluoromethyl)-3-pyridinyl]-N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 69042645
3-[2-(ethylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]prop-2-enamide
CID 68785542
(E)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993172
N-[2-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-[(2R)-2-methylbutyl]-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 69044281
N-[2-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 69043623
(Z)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyridin-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68783005
N-[[4-(methanesulfonamido)-3-methylphenyl]methyl]-3-[2-propyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68780420
3-[2-(butylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
CID 68781648

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 68782970) is 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CCC(C)Nc1nc(C(F)(F)F)ccc1C=CC(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is RKKREVVOFRMPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O3S/c1-4-13(2)27-20-15(6-9-18(28-20)21(23,24)25)7-10-19(30)26-12-14-5-8-17(16(22)11-14)29-33(3,31)32/h5-11,13,29H,4,12H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 488.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 68782970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).