1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

C26H28N6O — CID 4607002

IUPAC1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccn1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C26H28N6O/c33-25(28-19-23-8-4-5-13-27-23)21-11-16-30(17-12-21)20-22-18-29-32(24-9-2-1-3-10-24)26(22)31-14-6-7-15-31/h1-10,13-15,18,21H,11-12,16-17,19-20H2,(H,28,33)
InChIKeyDRXDOAMBCCEMKS-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.59
Rot. Bonds7

About 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 4607002) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
PubChem CID4607002
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1ccccn1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C26H28N6O/c33-25(28-19-23-8-4-5-13-27-23)21-11-16-30(17-12-21)20-22-18-29-32(24-9-2-1-3-10-24)26(22)31-14-6-7-15-31/h1-10,13-15,18,21H,11-12,16-17,19-20H2,(H,28,33)
InChIKeyDRXDOAMBCCEMKS-UHFFFAOYSA-N
XLogP3.59
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide (CID 4607002) is 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is O=C(NCc1ccccn1)C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1.
What is the InChIKey of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is DRXDOAMBCCEMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c33-25(28-19-23-8-4-5-13-27-23)21-11-16-30(17-12-21)20-22-18-29-32(24-9-2-1-3-10-24)26(22)31-14-6-7-15-31/h1-10,13-15,18,21H,11-12,16-17,19-20H2,(H,28,33).
What are the key properties of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide?
1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 4607002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).