3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide

C25H25F3N6O3 — CID 146370721

IUPAC3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C(F)(F)F)cnc3OC)c2)c1
InChIInChI=1S/C25H25F3N6O3/c1-36-20-3-4-29-19(11-20)14-32-22(35)17-8-15(12-34-24-30-5-6-31-24)7-16(9-17)21-10-18(25(26,27)28)13-33-23(21)37-2/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,32,35)(H2,30,31,34)
InChIKeyYYEYETLLKOSKFX-UHFFFAOYSA-N
MW514.51 g/mol
LogP3.16
Rot. Bonds8

About 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide

3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146370721) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID146370721
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCOc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C(F)(F)F)cnc3OC)c2)c1
InChIInChI=1S/C25H25F3N6O3/c1-36-20-3-4-29-19(11-20)14-32-22(35)17-8-15(12-34-24-30-5-6-31-24)7-16(9-17)21-10-18(25(26,27)28)13-33-23(21)37-2/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,32,35)(H2,30,31,34)
InChIKeyYYEYETLLKOSKFX-UHFFFAOYSA-N
XLogP3.16
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide with MolForge

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Related Compounds

Sonidegib
CID 24775005
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
N-[5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408582
2-[(3,5-Dimethoxyphenyl)methyl]-7-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)pyridin-3-yl]-3,4-dihydroisoquinolin-1-one
CID 153572423
Pyrimidine-4-carboxamide, 73
CID 44520950
Pyrimidine-4-carboxamide, 77
CID 44520952
Pyrimidine-4-carboxamide, 74
CID 44520963
Pyrimidine-4-carboxamide, 78
CID 44520965
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146370721) is 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide is COc1ccnc(CNC(=O)c2cc(CNC3=NCCN3)cc(-c3cc(C(F)(F)F)cnc3OC)c2)c1.
What is the InChIKey of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is YYEYETLLKOSKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-36-20-3-4-29-19(11-20)14-32-22(35)17-8-15(12-34-24-30-5-6-31-24)7-16(9-17)21-10-18(25(26,27)28)13-33-23(21)37-2/h3-4,7-11,13H,5-6,12,14H2,1-2H3,(H,32,35)(H2,30,31,34).
What are the key properties of 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide?
3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 514.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydro-1H-imidazol-2-ylamino)methyl]-N-[(4-methoxy-2-pyridinyl)methyl]-5-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146370721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).