1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C22H28N6O — CID 95813929

About 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 95813929) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• PubChem CID: 95813929
• Molecular Formula: C22H28N6O
• Molecular Weight: 392.51 g/mol
• Exact Mass: 392.23
• IUPAC Name: 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• SMILES: Cc1cc(-c2cnn(C)c2)cc([C@H]2CCCN(C(=O)CCn3nccc3C)C2)n1
• InChI: InChI=1S/C22H28N6O/c1-16-11-19(20-13-24-26(3)14-20)12-21(25-16)18-5-4-9-27(15-18)22(29)7-10-28-17(2)6-8-23-28/h6,8,11-14,18H,4-5,7,9-10,15H2,1-3H3/t18-/m0/s1
• InChIKey: HHWJLEOMJNTMFA-SFHVURJKSA-N
• XLogP: 3.09
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.51
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 95813929) is 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1cc(-c2cnn(C)c2)cc([C@H]2CCCN(C(=O)CCn3nccc3C)C2)n1.

What is the InChIKey of 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?

The InChIKey is HHWJLEOMJNTMFA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N6O/c1-16-11-19(20-13-24-26(3)14-20)12-21(25-16)18-5-4-9-27(15-18)22(29)7-10-28-17(2)6-8-23-28/h6,8,11-14,18H,4-5,7,9-10,15H2,1-3H3/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?

1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 392.51 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[6-methyl-4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 95813929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).