1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea

C26H39FN4OS — CID 162430336

About 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea

1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea (PubChem CID 162430336) has the molecular formula C26H39FN4OS and a molecular weight of 474.69 g/mol. Its IUPAC name is 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea
• PubChem CID: 162430336
• Molecular Formula: C26H39FN4OS
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.28
• IUPAC Name: 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea
• SMILES: CCCNC(=O)NC(C)(C)C1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1
• InChI: InChI=1S/C26H39FN4OS/c1-7-15-28-23(32)30-25(5,6)26(13-12-21-10-11-22(27)33-21)14-16-31(18-26)24(3,4)20-9-8-19(2)29-17-20/h8-11,17H,7,12-16,18H2,1-6H3,(H2,28,30,32)
• InChIKey: WKRLYVVVNUECNM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea?

The IUPAC name of 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea (CID 162430336) is 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea.

What is the SMILES notation for 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea?

The canonical SMILES for 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea is CCCNC(=O)NC(C)(C)C1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1.

What is the InChIKey of 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea?

The InChIKey is WKRLYVVVNUECNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39FN4OS/c1-7-15-28-23(32)30-25(5,6)26(13-12-21-10-11-22(27)33-21)14-16-31(18-26)24(3,4)20-9-8-19(2)29-17-20/h8-11,17H,7,12-16,18H2,1-6H3,(H2,28,30,32).

What are the key properties of 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea?

1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea has a molecular weight of 474.69 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]propan-2-yl]-3-propylurea is sourced from PubChem (CID 162430336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).