methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate

C24H22FN3O3S — CID 123475685

IUPACmethyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(CC(C#N)NC(=O)C3N=C4CC3C3C(C)C43)c(F)c2)cs1
InChIInChI=1S/C24H22FN3O3S/c1-11-20-16-8-18(21(11)20)28-22(16)23(29)27-15(9-26)5-13-4-3-12(6-17(13)25)14-7-19(32-10-14)24(30)31-2/h3-4,6-7,10-11,15-16,20-22H,5,8H2,1-2H3,(H,27,29)
InChIKeyUYFOJNCQBAFSLC-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.62
Rot. Bonds6

About methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate

methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate (PubChem CID 123475685) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate
PubChem CID123475685
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Namemethyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(CC(C#N)NC(=O)C3N=C4CC3C3C(C)C43)c(F)c2)cs1
InChIInChI=1S/C24H22FN3O3S/c1-11-20-16-8-18(21(11)20)28-22(16)23(29)27-15(9-26)5-13-4-3-12(6-17(13)25)14-7-19(32-10-14)24(30)31-2/h3-4,6-7,10-11,15-16,20-22H,5,8H2,1-2H3,(H,27,29)
InChIKeyUYFOJNCQBAFSLC-UHFFFAOYSA-N
XLogP3.62
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-[(2S)-2-cyano-2-[[(1R,2S,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate
CID 146573795
4-[4-[(2S)-2-cyano-2-[[(1R,2S,3S,4S,5S,7S)-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 155276346
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(5-ethoxycarbonylthiophen-3-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443152
4-[4-[(2S)-2-cyano-2-[[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylic acid
CID 90443153
ethyl 4-[4-[(2S)-2-cyano-2-[[(1R,3S,4S)-2-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate
CID 130252745
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252937
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-[5-[4-(2-methoxyethyl)piperazine-1-carbonyl]thiophen-3-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430660
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 155276057
tert-butyl (1R,2S,3S,4S,5S,7S)-7-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonylphenyl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 138700488
(1R,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(1-methylindazol-6-yl)phenyl]ethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 138700587
(1R,3S,4S)-N-[(1S)-1-cyano-2-[2-fluoro-4-[5-(4-methyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]phenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430672
(1R,2R,4S,5S,7S)-N-[(1S)-2-[4-(6-chloro-3-pyridinyl)-2-fluorophenyl]-1-cyanoethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate (CID 123475685) is methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate is COC(=O)c1cc(-c2ccc(CC(C#N)NC(=O)C3N=C4CC3C3C(C)C43)c(F)c2)cs1.
What is the InChIKey of methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate?
The InChIKey is UYFOJNCQBAFSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-11-20-16-8-18(21(11)20)28-22(16)23(29)27-15(9-26)5-13-4-3-12(6-17(13)25)14-7-19(32-10-14)24(30)31-2/h3-4,6-7,10-11,15-16,20-22H,5,8H2,1-2H3,(H,27,29).
What are the key properties of methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate?
methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-cyano-2-[(3-methyl-6-azatricyclo[3.2.1.02,4]oct-5-ene-7-carbonyl)amino]ethyl]-3-fluorophenyl]thiophene-2-carboxylate is sourced from PubChem (CID 123475685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).