1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C26H28N6O — CID 3410204

IUPAC1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccnc1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1
InChIInChI=1S/C26H28N6O/c33-25(28-17-21-8-6-12-27-16-21)22-9-7-13-30(19-22)20-23-18-29-32(24-10-2-1-3-11-24)26(23)31-14-4-5-15-31/h1-6,8,10-12,14-16,18,22H,7,9,13,17,19-20H2,(H,28,33)
InChIKeyHHGRKBSBKSWTSK-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.59
Rot. Bonds7

About 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 3410204) 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-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
PubChem CID3410204
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1cccnc1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1
InChIInChI=1S/C26H28N6O/c33-25(28-17-21-8-6-12-27-16-21)22-9-7-13-30(19-22)20-23-18-29-32(24-10-2-1-3-11-24)26(23)31-14-4-5-15-31/h1-6,8,10-12,14-16,18,22H,7,9,13,17,19-20H2,(H,28,33)
InChIKeyHHGRKBSBKSWTSK-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-3-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 3410204) is 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is O=C(NCc1cccnc1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1.
What is the InChIKey of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
The InChIKey is HHGRKBSBKSWTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c33-25(28-17-21-8-6-12-27-16-21)22-9-7-13-30(19-22)20-23-18-29-32(24-10-2-1-3-11-24)26(23)31-14-4-5-15-31/h1-6,8,10-12,14-16,18,22H,7,9,13,17,19-20H2,(H,28,33).
What are the key properties of 1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide?
1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)piperidine-3-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-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 3410204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).