3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide

C28H31FN4O3 — CID 146370944

IUPAC3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
SMILESCOc1cc(CN(C)C(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)cc(OC)c1
InChIInChI=1S/C28H31FN4O3/c1-18-25(7-8-26(29)32-18)21-10-19(16-31-27-6-5-9-30-27)11-22(14-21)28(34)33(2)17-20-12-23(35-3)15-24(13-20)36-4/h7-8,10-15H,5-6,9,16-17H2,1-4H3,(H,30,31)
InChIKeyOERHWRNHHWPRIC-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.77
Rot. Bonds8

About 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide

3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide (PubChem CID 146370944) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
PubChem CID146370944
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
SMILESCOc1cc(CN(C)C(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)cc(OC)c1
InChIInChI=1S/C28H31FN4O3/c1-18-25(7-8-26(29)32-18)21-10-19(16-31-27-6-5-9-30-27)11-22(14-21)28(34)33(2)17-20-12-23(35-3)15-24(13-20)36-4/h7-8,10-15H,5-6,9,16-17H2,1-4H3,(H,30,31)
InChIKeyOERHWRNHHWPRIC-UHFFFAOYSA-N
XLogP4.77
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide
CID 146370853
[1-[[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-5-(6-fluoro-2-methyl-3-pyridinyl)phenyl]methyl]-3-methylimidazol-2-ylidene]carbamic acid
CID 146456451
N-[(3,4-dichlorophenyl)methyl]-3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 159580351
N-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethoxy-N-methylbenzamide
CID 18115808
6-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 63979680
3-(aminomethyl)-N-[(3,4-dichlorophenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)benzamide
CID 146370787
3,5-dimethoxy-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 6734292
3,5-dimethoxy-N-methyl-N-(quinolin-3-ylmethyl)benzamide
CID 110733874
N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3-methoxy-N-methylbenzamide
CID 134369647
3,5-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-N-methylbenzamide
CID 110287948
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
3-(5-chloro-6-methoxy-3-pyridinyl)-5-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 146370961

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide?
The IUPAC name of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide (CID 146370944) is 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide.
What is the SMILES notation for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide?
The canonical SMILES for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide is COc1cc(CN(C)C(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)nc3C)c2)cc(OC)c1.
What is the InChIKey of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide?
The InChIKey is OERHWRNHHWPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-18-25(7-8-26(29)32-18)21-10-19(16-31-27-6-5-9-30-27)11-22(14-21)28(34)33(2)17-20-12-23(35-3)15-24(13-20)36-4/h7-8,10-15H,5-6,9,16-17H2,1-4H3,(H,30,31).
What are the key properties of 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide?
3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide has a molecular weight of 490.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide is sourced from PubChem (CID 146370944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).