N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

C22H26FN3O4 — CID 91600451

IUPACN-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)c1cnc(N2CC(O)CC2CO)cc1-c1ccc(F)cc1C=O
InChIInChI=1S/C22H26FN3O4/c1-13(2)22(30)25(3)20-9-24-21(26-10-17(29)7-16(26)12-28)8-19(20)18-5-4-15(23)6-14(18)11-27/h4-6,8-9,11,13,16-17,28-29H,7,10,12H2,1-3H3
InChIKeyRXRWFJLJOGCUCG-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.25
Rot. Bonds6

About N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide

N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 91600451) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID91600451
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC NameN-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCC(C)C(=O)N(C)c1cnc(N2CC(O)CC2CO)cc1-c1ccc(F)cc1C=O
InChIInChI=1S/C22H26FN3O4/c1-13(2)22(30)25(3)20-9-24-21(26-10-17(29)7-16(26)12-28)8-19(20)18-5-4-15(23)6-14(18)11-27/h4-6,8-9,11,13,16-17,28-29H,7,10,12H2,1-3H3
InChIKeyRXRWFJLJOGCUCG-UHFFFAOYSA-N
XLogP2.25
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide (CID 91600451) is N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is CC(C)C(=O)N(C)c1cnc(N2CC(O)CC2CO)cc1-c1ccc(F)cc1C=O.
What is the InChIKey of N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is RXRWFJLJOGCUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-13(2)22(30)25(3)20-9-24-21(26-10-17(29)7-16(26)12-28)8-19(20)18-5-4-15(23)6-14(18)11-27/h4-6,8-9,11,13,16-17,28-29H,7,10,12H2,1-3H3.
What are the key properties of N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide?
N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 415.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluoro-2-formylphenyl)-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 91600451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).