(E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide

C23H22F3N5O4 — CID 166504572

IUPAC(E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide
SMILESCOc1cccc(OCCCNC(=O)C(F)(F)F)c1-c1cc(NC(=O)/C=C/c2ccncc2)n[nH]1
InChIInChI=1S/C23H22F3N5O4/c1-34-17-4-2-5-18(35-13-3-10-28-22(33)23(24,25)26)21(17)16-14-19(31-30-16)29-20(32)7-6-15-8-11-27-12-9-15/h2,4-9,11-12,14H,3,10,13H2,1H3,(H,28,33)(H2,29,30,31,32)/b7-6+
InChIKeyMJABOYBWDUQAGS-VOTSOKGWSA-N
MW489.45 g/mol
LogP3.58
Rot. Bonds10

About (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide

(E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 166504572) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide
PubChem CID166504572
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name(E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide
SMILESCOc1cccc(OCCCNC(=O)C(F)(F)F)c1-c1cc(NC(=O)/C=C/c2ccncc2)n[nH]1
InChIInChI=1S/C23H22F3N5O4/c1-34-17-4-2-5-18(35-13-3-10-28-22(33)23(24,25)26)21(17)16-14-19(31-30-16)29-20(32)7-6-15-8-11-27-12-9-15/h2,4-9,11-12,14H,3,10,13H2,1H3,(H,28,33)(H2,29,30,31,32)/b7-6+
InChIKeyMJABOYBWDUQAGS-VOTSOKGWSA-N
XLogP3.58
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide (CID 166504572) is (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide is COc1cccc(OCCCNC(=O)C(F)(F)F)c1-c1cc(NC(=O)/C=C/c2ccncc2)n[nH]1.
What is the InChIKey of (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is MJABOYBWDUQAGS-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-34-17-4-2-5-18(35-13-3-10-28-22(33)23(24,25)26)21(17)16-14-19(31-30-16)29-20(32)7-6-15-8-11-27-12-9-15/h2,4-9,11-12,14H,3,10,13H2,1H3,(H,28,33)(H2,29,30,31,32)/b7-6+.
What are the key properties of (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide?
(E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide has a molecular weight of 489.45 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2-methoxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]phenyl]-1H-pyrazol-3-yl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 166504572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).