1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea

C27H33FN6O2 — CID 67091958

About 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea

1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea (PubChem CID 67091958) has the molecular formula C27H33FN6O2 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 67091958
• Molecular Formula: C27H33FN6O2
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.26
• IUPAC Name: 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C27H33FN6O2/c1-19(2)30-27(36)32(3)23-10-14-33(15-11-23)26(35)18-34-24(16-20-4-6-22(28)7-5-20)17-25(31-34)21-8-12-29-13-9-21/h4-9,12-13,17,19,23H,10-11,14-16,18H2,1-3H3,(H,30,36)
• InChIKey: LUFOYTOZKPOQSB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea?

The IUPAC name of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea (CID 67091958) is 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea.

What is the SMILES notation for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea?

The canonical SMILES for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1.

What is the InChIKey of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea?

The InChIKey is LUFOYTOZKPOQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O2/c1-19(2)30-27(36)32(3)23-10-14-33(15-11-23)26(35)18-34-24(16-20-4-6-22(28)7-5-20)17-25(31-34)21-8-12-29-13-9-21/h4-9,12-13,17,19,23H,10-11,14-16,18H2,1-3H3,(H,30,36).

What are the key properties of 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea?

1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea has a molecular weight of 492.60 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]acetyl]piperidin-4-yl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 67091958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).