(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide

C22H23FN4O4S — CID 59598262

IUPAC(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2cccnc2N2CCOCC2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C22H23FN4O4S/c1-3-17-13-16(14-19(23)21(17)26-32(2,29)30)15-25-20(28)7-6-18-5-4-8-24-22(18)27-9-11-31-12-10-27/h1,4-8,13-14,26H,9-12,15H2,2H3,(H,25,28)/b7-6+
InChIKeyMLFZSNNBLQIILD-VOTSOKGWSA-N
MW458.52 g/mol
LogP1.74
Rot. Bonds7

About (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide (PubChem CID 59598262) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
PubChem CID59598262
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Name(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
SMILESC#Cc1cc(CNC(=O)/C=C/c2cccnc2N2CCOCC2)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C22H23FN4O4S/c1-3-17-13-16(14-19(23)21(17)26-32(2,29)30)15-25-20(28)7-6-18-5-4-8-24-22(18)27-9-11-31-12-10-27/h1,4-8,13-14,26H,9-12,15H2,2H3,(H,25,28)/b7-6+
InChIKeyMLFZSNNBLQIILD-VOTSOKGWSA-N
XLogP1.74
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74332382
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24849542
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995984
N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782231
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 59598255
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573035
(E)-N-[[3-fluoro-4-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 59598236
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573643
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24996961
3-[2-(benzylamino)-6-(fluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 173137214
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide (CID 59598262) is (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide is C#Cc1cc(CNC(=O)/C=C/c2cccnc2N2CCOCC2)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide?
The InChIKey is MLFZSNNBLQIILD-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-3-17-13-16(14-19(23)21(17)26-32(2,29)30)15-25-20(28)7-6-18-5-4-8-24-22(18)27-9-11-31-12-10-27/h1,4-8,13-14,26H,9-12,15H2,2H3,(H,25,28)/b7-6+.
What are the key properties of (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide?
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide has a molecular weight of 458.52 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 59598262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).