N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane

C24H30BrF3N4O — CID 143151634

IUPACN-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane
SMILESCC.[H]/N=C(/c1cnc(Nc2ccc(CC(F)(F)F)cc2Br)c(/C=C\C)c1C)N1CCOCC1
InChIInChI=1S/C22H24BrF3N4O.C2H6/c1-3-4-16-14(2)17(20(27)30-7-9-31-10-8-30)13-28-21(16)29-19-6-5-15(11-18(19)23)12-22(24,25)26;1-2/h3-6,11,13,27H,7-10,12H2,1-2H3,(H,28,29);1-2H3/b4-3-,27-20-;
InChIKeyPUECNQMKNITXRX-PDTIXWPCSA-N
MW527.43 g/mol
LogP6.72
Rot. Bonds5

About N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane

N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane (PubChem CID 143151634) has the molecular formula C24H30BrF3N4O and a molecular weight of 527.43 g/mol. Its IUPAC name is N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane.

Molecular Properties

Compound NameN-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane
PubChem CID143151634
Molecular FormulaC24H30BrF3N4O
Molecular Weight527.43 g/mol
Exact Mass526.16
IUPAC NameN-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane
SMILESCC.[H]/N=C(/c1cnc(Nc2ccc(CC(F)(F)F)cc2Br)c(/C=C\C)c1C)N1CCOCC1
InChIInChI=1S/C22H24BrF3N4O.C2H6/c1-3-4-16-14(2)17(20(27)30-7-9-31-10-8-30)13-28-21(16)29-19-6-5-15(11-18(19)23)12-22(24,25)26;1-2/h3-6,11,13,27H,7-10,12H2,1-2H3,(H,28,29);1-2H3/b4-3-,27-20-;
InChIKeyPUECNQMKNITXRX-PDTIXWPCSA-N
XLogP6.72
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane?
The IUPAC name of N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane (CID 143151634) is N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane.
What is the SMILES notation for N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane?
The canonical SMILES for N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane is CC.[H]/N=C(/c1cnc(Nc2ccc(CC(F)(F)F)cc2Br)c(/C=C\C)c1C)N1CCOCC1.
What is the InChIKey of N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane?
The InChIKey is PUECNQMKNITXRX-PDTIXWPCSA-N. The full InChI is InChI=1S/C22H24BrF3N4O.C2H6/c1-3-4-16-14(2)17(20(27)30-7-9-31-10-8-30)13-28-21(16)29-19-6-5-15(11-18(19)23)12-22(24,25)26;1-2/h3-6,11,13,27H,7-10,12H2,1-2H3,(H,28,29);1-2H3/b4-3-,27-20-;.
What are the key properties of N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane?
N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane has a molecular weight of 527.43 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(2,2,2-trifluoroethyl)phenyl]-4-methyl-5-(morpholine-4-carboximidoyl)-3-[(Z)-prop-1-enyl]pyridin-2-amine;ethane is sourced from PubChem (CID 143151634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).