(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide

C25H22FN5O2 — CID 126568790

IUPAC(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide
SMILESCc1noc(C)c1-c1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C3CC3)c2)c(F)c1
InChIInChI=1S/C25H22FN5O2/c1-15-25(16(2)33-30-15)17-3-7-23(22(26)11-17)29-24(32)8-4-18-12-27-10-9-21(18)19-13-28-31(14-19)20-5-6-20/h3-4,7-14,20H,5-6H2,1-2H3,(H,29,32)/b8-4+
InChIKeyHDILSUHWROXNQP-XBXARRHUSA-N
MW443.48 g/mol
LogP5.34
Rot. Bonds6

About (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide

(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide (PubChem CID 126568790) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide
PubChem CID126568790
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide
SMILESCc1noc(C)c1-c1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C3CC3)c2)c(F)c1
InChIInChI=1S/C25H22FN5O2/c1-15-25(16(2)33-30-15)17-3-7-23(22(26)11-17)29-24(32)8-4-18-12-27-10-9-21(18)19-13-28-31(14-19)20-5-6-20/h3-4,7-14,20H,5-6H2,1-2H3,(H,29,32)/b8-4+
InChIKeyHDILSUHWROXNQP-XBXARRHUSA-N
XLogP5.34
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide (CID 126568790) is (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide is Cc1noc(C)c1-c1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C3CC3)c2)c(F)c1.
What is the InChIKey of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide?
The InChIKey is HDILSUHWROXNQP-XBXARRHUSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-15-25(16(2)33-30-15)17-3-7-23(22(26)11-17)29-24(32)8-4-18-12-27-10-9-21(18)19-13-28-31(14-19)20-5-6-20/h3-4,7-14,20H,5-6H2,1-2H3,(H,29,32)/b8-4+.
What are the key properties of (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide?
(E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide has a molecular weight of 443.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 126568790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).