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

C23H22FN3O3S — CID 155276346

IUPAC4-[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
SMILESC[C@H]1[C@H]2[C@H]3C[C@H](N[C@@H]3C(=O)N[C@H](C#N)Cc3ccc(-c4csc(C(=O)O)c4)cc3F)[C@@H]12
InChIInChI=1S/C23H22FN3O3S/c1-10-19-15-7-17(20(10)19)27-21(15)22(28)26-14(8-25)4-12-3-2-11(5-16(12)24)13-6-18(23(29)30)31-9-13/h2-3,5-6,9-10,14-15,17,19-21,27H,4,7H2,1H3,(H,26,28)(H,29,30)/t10-,14-,15+,17-,19-,20+,21-/m0/s1
InChIKeyAXZRTGNXPTYJHI-GEDUOSDPSA-N
MW439.51 g/mol
LogP3.05
Rot. Bonds6

About 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

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 (PubChem CID 155276346) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155276346
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name4-[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
SMILESC[C@H]1[C@H]2[C@H]3C[C@H](N[C@@H]3C(=O)N[C@H](C#N)Cc3ccc(-c4csc(C(=O)O)c4)cc3F)[C@@H]12
InChIInChI=1S/C23H22FN3O3S/c1-10-19-15-7-17(20(10)19)27-21(15)22(28)26-14(8-25)4-12-3-2-11(5-16(12)24)13-6-18(23(29)30)31-9-13/h2-3,5-6,9-10,14-15,17,19-21,27H,4,7H2,1H3,(H,26,28)(H,29,30)/t10-,14-,15+,17-,19-,20+,21-/m0/s1
InChIKeyAXZRTGNXPTYJHI-GEDUOSDPSA-N
XLogP3.05
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 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
N-[(1S)-2-[4-(3-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 155276057
(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
(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
(1S,3S,4S,5R,6S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(2-methyl-1-oxo-3H-isoindol-5-yl)phenyl]ethyl]-5,6-dimethyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 130252569
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
(1R,2R,4S,5S,7S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfinamoylphenyl)phenyl]ethyl]-6-azatricyclo[3.2.1.02,4]octane-7-carboxamide
CID 90430589
(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
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
N-[1-cyano-2-(2-fluoro-4-phenylphenyl)ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123140090
N-[1-cyano-3-[2-fluoro-4-[5-(4-propan-2-ylpiperazine-1-carbonyl)thiophen-3-yl]phenyl]propyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 123912712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H]2[C@H]3C[C@H](N[C@@H]3C(=O)N[C@H](C#N)Cc3ccc(-c4csc(C(=O)O)c4)cc3F)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is AXZRTGNXPTYJHI-GEDUOSDPSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-10-19-15-7-17(20(10)19)27-21(15)22(28)26-14(8-25)4-12-3-2-11(5-16(12)24)13-6-18(23(29)30)31-9-13/h2-3,5-6,9-10,14-15,17,19-21,27H,4,7H2,1H3,(H,26,28)(H,29,30)/t10-,14-,15+,17-,19-,20+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155276346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).