[(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone

C22H29FN4O2 — CID 92621488

About [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone

[(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 92621488) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
• PubChem CID: 92621488
• Molecular Formula: C22H29FN4O2
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.23
• IUPAC Name: [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
• SMILES: CN1CCC(C(=O)N2CCC[C@@H]2c2cc(CCOc3ccccc3F)[nH]n2)CC1
• InChI: InChI=1S/C22H29FN4O2/c1-26-12-8-16(9-13-26)22(28)27-11-4-6-20(27)19-15-17(24-25-19)10-14-29-21-7-3-2-5-18(21)23/h2-3,5,7,15-16,20H,4,6,8-14H2,1H3,(H,24,25)/t20-/m1/s1
• InChIKey: SJTMLORITBZBBG-HXUWFJFHSA-N
• XLogP: 3.18
• TPSA: 61.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The IUPAC name of [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone (CID 92621488) is [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone.

What is the SMILES notation for [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The canonical SMILES for [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCC[C@@H]2c2cc(CCOc3ccccc3F)[nH]n2)CC1.

What is the InChIKey of [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

The InChIKey is SJTMLORITBZBBG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-26-12-8-16(9-13-26)22(28)27-11-4-6-20(27)19-15-17(24-25-19)10-14-29-21-7-3-2-5-18(21)23/h2-3,5,7,15-16,20H,4,6,8-14H2,1H3,(H,24,25)/t20-/m1/s1.

What are the key properties of [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone?

[(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 400.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[5-[2-(2-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 92621488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).