(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen

C27H40FN5O3 — CID 162362506

IUPAC(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen
SMILESC/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)c(F)c1)C1CCC(C)CC1.[H][H].[H][H]
InChIInChI=1S/C27H36FN5O3.2H2/c1-17-5-7-19(8-6-17)25(31-27(35)24(30-3)13-14-29)16-36-32-20-9-10-22(23(28)15-20)21-11-12-26(34)33(4)18(21)2;;/h9-15,17,19,25,32H,5-8,16,29H2,1-4H3,(H,31,35);2*1H/b14-13-,30-24-;;/t17?,19?,25-;;/m1../s1
InChIKeyZSQFDUULPPZRIB-AKLKHQFISA-N
MW501.65 g/mol
LogP4.19
Rot. Bonds9

About (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen

(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen (PubChem CID 162362506) has the molecular formula C27H40FN5O3 and a molecular weight of 501.65 g/mol. Its IUPAC name is (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen.

Molecular Properties

Compound Name(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen
PubChem CID162362506
Molecular FormulaC27H40FN5O3
Molecular Weight501.65 g/mol
Exact Mass501.31
IUPAC Name(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen
SMILESC/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)c(F)c1)C1CCC(C)CC1.[H][H].[H][H]
InChIInChI=1S/C27H36FN5O3.2H2/c1-17-5-7-19(8-6-17)25(31-27(35)24(30-3)13-14-29)16-36-32-20-9-10-22(23(28)15-20)21-11-12-26(34)33(4)18(21)2;;/h9-15,17,19,25,32H,5-8,16,29H2,1-4H3,(H,31,35);2*1H/b14-13-,30-24-;;/t17?,19?,25-;;/m1../s1
InChIKeyZSQFDUULPPZRIB-AKLKHQFISA-N
XLogP4.19
TPSA110.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The IUPAC name of (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen (CID 162362506) is (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen.
What is the SMILES notation for (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The canonical SMILES for (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen is C/N=C(/C=C\N)C(=O)N[C@H](CONc1ccc(-c2ccc(=O)n(C)c2C)c(F)c1)C1CCC(C)CC1.[H][H].[H][H].
What is the InChIKey of (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen?
The InChIKey is ZSQFDUULPPZRIB-AKLKHQFISA-N. The full InChI is InChI=1S/C27H36FN5O3.2H2/c1-17-5-7-19(8-6-17)25(31-27(35)24(30-3)13-14-29)16-36-32-20-9-10-22(23(28)15-20)21-11-12-26(34)33(4)18(21)2;;/h9-15,17,19,25,32H,5-8,16,29H2,1-4H3,(H,31,35);2*1H/b14-13-,30-24-;;/t17?,19?,25-;;/m1../s1.
What are the key properties of (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen?
(Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen has a molecular weight of 501.65 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)-3-fluoroanilino]oxy-1-(4-methylcyclohexyl)ethyl]-2-methyliminobut-3-enamide;molecular hydrogen is sourced from PubChem (CID 162362506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).