(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate

C20H23FN4O6 — CID 136821979

IUPAC(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C16H19FN4O2.C4H4O4/c1-10(2)23-16(22)20-13-7-8-14(21-15(13)18)19-9-11-3-5-12(17)6-4-11;5-3(6)1-2-4(7)8/h3-8,10H,9H2,1-2H3,(H,20,22)(H3,18,19,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPCJBVTPYLABSIL-BTJKTKAUSA-N
MW434.42 g/mol
LogP1.17
Rot. Bonds7

About (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate

(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate (PubChem CID 136821979) has the molecular formula C20H23FN4O6 and a molecular weight of 434.42 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
PubChem CID136821979
Molecular FormulaC20H23FN4O6
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C16H19FN4O2.C4H4O4/c1-10(2)23-16(22)20-13-7-8-14(21-15(13)18)19-9-11-3-5-12(17)6-4-11;5-3(6)1-2-4(7)8/h3-8,10H,9H2,1-2H3,(H,20,22)(H3,18,19,21);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPCJBVTPYLABSIL-BTJKTKAUSA-N
XLogP1.17
TPSA167.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]benzamide chloride
CID 136821796
prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride
CID 136821880
N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide chloride
CID 136821931
propan-2-yl N-[2-amino-4-[(4-fluorophenyl)methoxy]phenyl]carbamate
CID 25030471
ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821544
N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]-4-(trifluoromethyl)benzenesulfonamide chloride
CID 136821865
ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-fluorophenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate;3-hydroxy-3-oxopropanoate;propan-1-ol
CID 136821556
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823907
4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoate
CID 4740167
(E)-4-[(4-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 711811
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate?
The IUPAC name of (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate (CID 136821979) is (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate.
What is the SMILES notation for (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate?
The canonical SMILES for (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate is CC(C)OC(=O)Nc1ccc(NCc2ccc(F)cc2)[nH+]c1N.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate?
The InChIKey is PCJBVTPYLABSIL-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H19FN4O2.C4H4O4/c1-10(2)23-16(22)20-13-7-8-14(21-15(13)18)19-9-11-3-5-12(17)6-4-11;5-3(6)1-2-4(7)8/h3-8,10H,9H2,1-2H3,(H,20,22)(H3,18,19,21);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate?
(Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate has a molecular weight of 434.42 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-oxobut-2-enoate;propan-2-yl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate is sourced from PubChem (CID 136821979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).