[(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C25H29FN4O — CID 95814285

About [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 95814285) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
• PubChem CID: 95814285
• Molecular Formula: C25H29FN4O
• Molecular Weight: 420.53 g/mol
• Exact Mass: 420.23
• IUPAC Name: [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
• SMILES: Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1
• InChI: InChI=1S/C25H29FN4O/c1-16(2)22-14-24(29-28-22)25(31)30-9-5-7-20(15-30)23-13-19(10-17(3)27-23)11-18-6-4-8-21(26)12-18/h4,6,8,10,12-14,16,20H,5,7,9,11,15H2,1-3H3,(H,28,29)/t20-/m1/s1
• InChIKey: CJGAPXURISCWET-HXUWFJFHSA-N
• XLogP: 4.99
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?

The IUPAC name of [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 95814285) is [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

What is the SMILES notation for [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?

The canonical SMILES for [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is Cc1cc(Cc2cccc(F)c2)cc([C@@H]2CCCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1.

What is the InChIKey of [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?

The InChIKey is CJGAPXURISCWET-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-16(2)22-14-24(29-28-22)25(31)30-9-5-7-20(15-30)23-13-19(10-17(3)27-23)11-18-6-4-8-21(26)12-18/h4,6,8,10,12-14,16,20H,5,7,9,11,15H2,1-3H3,(H,28,29)/t20-/m1/s1.

What are the key properties of [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?

[(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 420.53 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 95814285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).