1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid

C25H27N5O3 — CID 126568497

IUPAC1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCCC(C(=O)O)C3)cc2)cn1
InChIInChI=1S/C25H27N5O3/c1-29-16-21(14-27-29)23-10-11-26-13-19(23)6-9-24(31)28-22-7-4-18(5-8-22)15-30-12-2-3-20(17-30)25(32)33/h4-11,13-14,16,20H,2-3,12,15,17H2,1H3,(H,28,31)(H,32,33)/b9-6+
InChIKeyAXOXBBFDJSDXPP-RMKNXTFCSA-N
MW445.52 g/mol
LogP3.43
Rot. Bonds7

About 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid

1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 126568497) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID126568497
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCCC(C(=O)O)C3)cc2)cn1
InChIInChI=1S/C25H27N5O3/c1-29-16-21(14-27-29)23-10-11-26-13-19(23)6-9-24(31)28-22-7-4-18(5-8-22)15-30-12-2-3-20(17-30)25(32)33/h4-11,13-14,16,20H,2-3,12,15,17H2,1H3,(H,28,31)(H,32,33)/b9-6+
InChIKeyAXOXBBFDJSDXPP-RMKNXTFCSA-N
XLogP3.43
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
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 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid (CID 126568497) is 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCCC(C(=O)O)C3)cc2)cn1.
What is the InChIKey of 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is AXOXBBFDJSDXPP-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-29-16-21(14-27-29)23-10-11-26-13-19(23)6-9-24(31)28-22-7-4-18(5-8-22)15-30-12-2-3-20(17-30)25(32)33/h4-11,13-14,16,20H,2-3,12,15,17H2,1H3,(H,28,31)(H,32,33)/b9-6+.
What are the key properties of 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid?
1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enoyl]amino]phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 126568497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).