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

C26H31F2N5OS — CID 175820766

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

1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea (PubChem CID 175820766) has the molecular formula C26H31F2N5OS and a molecular weight of 499.63 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea
• PubChem CID: 175820766
• Molecular Formula: C26H31F2N5OS
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.22
• IUPAC Name: 1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea
• SMILES: Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)(CNC(=O)Nc3ccc(F)cn3)C2)cn1
• InChI: InChI=1S/C26H31F2N5OS/c1-18-4-5-19(14-29-18)25(2,3)33-13-12-26(17-33,11-10-21-7-8-22(28)35-21)16-31-24(34)32-23-9-6-20(27)15-30-23/h4-9,14-15H,10-13,16-17H2,1-3H3,(H2,30,31,32,34)/t26-/m0/s1
• InChIKey: OIYAHAWXBXGHFO-SANMLTNESA-N
• XLogP: 5.51
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea (CID 175820766) is 1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea.

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

The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea is Cc1ccc(C(C)(C)N2CC[C@@](CCc3ccc(F)s3)(CNC(=O)Nc3ccc(F)cn3)C2)cn1.

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

The InChIKey is OIYAHAWXBXGHFO-SANMLTNESA-N. The full InChI is InChI=1S/C26H31F2N5OS/c1-18-4-5-19(14-29-18)25(2,3)33-13-12-26(17-33,11-10-21-7-8-22(28)35-21)16-31-24(34)32-23-9-6-20(27)15-30-23/h4-9,14-15H,10-13,16-17H2,1-3H3,(H2,30,31,32,34)/t26-/m0/s1.

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

1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea has a molecular weight of 499.63 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-fluoro-2-pyridinyl)-3-[[(3S)-3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 175820766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).