N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C22H27N9O — CID 90601267

About N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 90601267) has the molecular formula C22H27N9O and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 90601267
• Molecular Formula: C22H27N9O
• Molecular Weight: 433.52 g/mol
• Exact Mass: 433.23
• IUPAC Name: N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
• SMILES: O=C(NCc1cccnc1N1CCCC1)C1CCCN(c2ccc(-n3cncn3)nn2)C1
• InChI: InChI=1S/C22H27N9O/c32-22(25-13-17-5-3-9-24-21(17)29-10-1-2-11-29)18-6-4-12-30(14-18)19-7-8-20(28-27-19)31-16-23-15-26-31/h3,5,7-9,15-16,18H,1-2,4,6,10-14H2,(H,25,32)
• InChIKey: XUWIOCASHIUIEK-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.52
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 90601267) is N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

What is the SMILES notation for N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The canonical SMILES for N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is O=C(NCc1cccnc1N1CCCC1)C1CCCN(c2ccc(-n3cncn3)nn2)C1.

What is the InChIKey of N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

The InChIKey is XUWIOCASHIUIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O/c32-22(25-13-17-5-3-9-24-21(17)29-10-1-2-11-29)18-6-4-12-30(14-18)19-7-8-20(28-27-19)31-16-23-15-26-31/h3,5,7-9,15-16,18H,1-2,4,6,10-14H2,(H,25,32).

What are the key properties of N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?

N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90601267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).