(3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone

C27H34N4O2 — CID 124953561

About (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone

(3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 124953561) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
• PubChem CID: 124953561
• Molecular Formula: C27H34N4O2
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.27
• IUPAC Name: (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
• SMILES: COc1cccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4cc(C(C)(C)C)nn4C)C3)c2)c1
• InChI: InChI=1S/C27H34N4O2/c1-18-13-21(19-9-7-11-22(14-19)33-6)15-23(28-18)20-10-8-12-31(17-20)26(32)24-16-25(27(2,3)4)29-30(24)5/h7,9,11,13-16,20H,8,10,12,17H2,1-6H3/t20-/m1/s1
• InChIKey: DVYHZKIWIBXVKH-HXUWFJFHSA-N
• XLogP: 5.12
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone?

The IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone (CID 124953561) is (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone.

What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone?

The canonical SMILES for (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone is COc1cccc(-c2cc(C)nc([C@@H]3CCCN(C(=O)c4cc(C(C)(C)C)nn4C)C3)c2)c1.

What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone?

The InChIKey is DVYHZKIWIBXVKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18-13-21(19-9-7-11-22(14-19)33-6)15-23(28-18)20-10-8-12-31(17-20)26(32)24-16-25(27(2,3)4)29-30(24)5/h7,9,11,13-16,20H,8,10,12,17H2,1-6H3/t20-/m1/s1.

What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone?

(3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 446.60 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butyl-1-methylpyrazol-5-yl)-[(3R)-3-[4-(3-methoxyphenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124953561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).