3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide

C26H22FN5O2 — CID 55785908

IUPAC3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C26H22FN5O2/c1-17-22(27)12-21(26(28)34)13-23(17)30-24(33)10-9-20-16-32(15-18-6-3-2-4-7-18)31-25(20)19-8-5-11-29-14-19/h2-14,16H,15H2,1H3,(H2,28,34)(H,30,33)
InChIKeyZUVMJZUSJBKLBD-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.19
Rot. Bonds7

About 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide

3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide (PubChem CID 55785908) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide
PubChem CID55785908
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(N)=O)cc1NC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C26H22FN5O2/c1-17-22(27)12-21(26(28)34)13-23(17)30-24(33)10-9-20-16-32(15-18-6-3-2-4-7-18)31-25(20)19-8-5-11-29-14-19/h2-14,16H,15H2,1H3,(H2,28,34)(H,30,33)
InChIKeyZUVMJZUSJBKLBD-UHFFFAOYSA-N
XLogP4.19
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-acetamido-2-methylphenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 24673571
N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55915697
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
3-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]phenoxy]propanamide
CID 60530461
N'-[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 31304372
methyl 2-[[3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]benzoyl]amino]acetate
CID 55962769
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 39727327
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 60576653
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 24541591
ethyl 2-[2-[[(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602640

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide (CID 55785908) is 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(N)=O)cc1NC(=O)C=Cc1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide?
The InChIKey is ZUVMJZUSJBKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-17-22(27)12-21(26(28)34)13-23(17)30-24(33)10-9-20-16-32(15-18-6-3-2-4-7-18)31-25(20)19-8-5-11-29-14-19/h2-14,16H,15H2,1H3,(H2,28,34)(H,30,33).
What are the key properties of 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide?
3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide has a molecular weight of 455.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoylamino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 55785908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).