methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate

C18H22F2N4O2 — CID 90440527

IUPACmethyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cn(CCN(C)CC3CC(F)(F)C3)cn2)c1
InChIInChI=1S/C18H22F2N4O2/c1-23(10-13-8-18(19,20)9-13)5-6-24-11-16(22-12-24)15-7-14(3-4-21-15)17(25)26-2/h3-4,7,11-13H,5-6,8-10H2,1-2H3
InChIKeyADNPJTDESFOQBB-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.71
Rot. Bonds7

About methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate

methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate (PubChem CID 90440527) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate
PubChem CID90440527
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Namemethyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cn(CCN(C)CC3CC(F)(F)C3)cn2)c1
InChIInChI=1S/C18H22F2N4O2/c1-23(10-13-8-18(19,20)9-13)5-6-24-11-16(22-12-24)15-7-14(3-4-21-15)17(25)26-2/h3-4,7,11-13H,5-6,8-10H2,1-2H3
InChIKeyADNPJTDESFOQBB-UHFFFAOYSA-N
XLogP2.71
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

methyl 2-[1-[2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylate;2-[1-[2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 159781069
2-[1-[2-[(4-cyclopropylphenyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[methyl-[(4-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 121302728
methyl 1-[(3,3-difluorocyclobutyl)methyl]imidazole-4-carboxylate
CID 170957684
2-[1-[2-[(4-chlorophenyl)methyl-(cyclopropylmethyl)amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90440521
2-[1-[2-(2-cyclopropylethylamino)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 90407461
2-[1-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 85470886
2-[1-(2-pyrrolidin-1-ylethyl)imidazol-4-yl]pyridine-4-carboxylic acid
CID 90407056
2-[1-[2-(1-methylspiro[bicyclo[1.1.0]butane-2,2'-pyrrolidine]-1'-yl)ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 123760488
2-[1-[2-[[1-cyclopropyl-1-(4-fluorophenyl)ethyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 126644172
methyl 2-(4,6-dichloropyrimidin-2-yl)pyridine-4-carboxylate
CID 131839676
methyl 2-(2-hydroxycyclohexen-1-yl)pyridine-4-carboxylate
CID 4736758
2-[1-[2-[(4-chlorophenyl)methyl-propan-2-ylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid;2-[1-[2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 159647884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate (CID 90440527) is methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cn(CCN(C)CC3CC(F)(F)C3)cn2)c1.
What is the InChIKey of methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate?
The InChIKey is ADNPJTDESFOQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-23(10-13-8-18(19,20)9-13)5-6-24-11-16(22-12-24)15-7-14(3-4-21-15)17(25)26-2/h3-4,7,11-13H,5-6,8-10H2,1-2H3.
What are the key properties of methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate?
methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[(3,3-difluorocyclobutyl)methyl-methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 90440527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).