N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine

C22H33FN4S — CID 166924536

About N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine

N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine (PubChem CID 166924536) has the molecular formula C22H33FN4S and a molecular weight of 404.60 g/mol. Its IUPAC name is N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
• PubChem CID: 166924536
• Molecular Formula: C22H33FN4S
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.24
• IUPAC Name: N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
• SMILES: Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(CNCCN)C2)cn1
• InChI: InChI=1S/C22H33FN4S/c1-17-4-5-18(14-26-17)21(2,3)27-13-10-22(16-27,15-25-12-11-24)9-8-19-6-7-20(23)28-19/h4-7,14,25H,8-13,15-16,24H2,1-3H3
• InChIKey: DDJGYHZOINTPBR-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 54.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.60
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine (CID 166924536) is N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine.

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

The canonical SMILES for N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine is Cc1ccc(C(C)(C)N2CCC(CCc3ccc(F)s3)(CNCCN)C2)cn1.

What is the InChIKey of N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine?

The InChIKey is DDJGYHZOINTPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4S/c1-17-4-5-18(14-26-17)21(2,3)27-13-10-22(16-27,15-25-12-11-24)9-8-19-6-7-20(23)28-19/h4-7,14,25H,8-13,15-16,24H2,1-3H3.

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

N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 404.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 166924536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).