N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide

C24H25FN4O3 — CID 53181300

IUPACN-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c(O)c1
InChIInChI=1S/C24H25FN4O3/c1-32-21-8-2-16(22(30)12-21)13-26-20-10-11-29(15-20)23-9-3-17(14-27-23)24(31)28-19-6-4-18(25)5-7-19/h2-9,12,14,20,26,30H,10-11,13,15H2,1H3,(H,28,31)
InChIKeyGFWTUBFBJAILBX-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.56
Rot. Bonds7

About N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide

N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 53181300) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID53181300
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC NameN-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c(O)c1
InChIInChI=1S/C24H25FN4O3/c1-32-21-8-2-16(22(30)12-21)13-26-20-10-11-29(15-20)23-9-3-17(14-27-23)24(31)28-19-6-4-18(25)5-7-19/h2-9,12,14,20,26,30H,10-11,13,15H2,1H3,(H,28,31)
InChIKeyGFWTUBFBJAILBX-UHFFFAOYSA-N
XLogP3.56
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide (CID 53181300) is N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide is COc1ccc(CNC2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cn3)C2)c(O)c1.
What is the InChIKey of N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is GFWTUBFBJAILBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-32-21-8-2-16(22(30)12-21)13-26-20-10-11-29(15-20)23-9-3-17(14-27-23)24(31)28-19-6-4-18(25)5-7-19/h2-9,12,14,20,26,30H,10-11,13,15H2,1H3,(H,28,31).
What are the key properties of N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide?
N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[3-[(2-hydroxy-4-methoxyphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 53181300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).