3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide

C22H21F2N5O3 — CID 163288177

IUPAC3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nc([C@@H]3C[C@@H]3F)n(N)c2C(N)=O)cc1
InChIInChI=1S/C22H21F2N5O3/c1-32-17-7-6-13(23)8-15(17)22(31)27-10-11-2-4-12(5-3-11)18-19(20(25)30)29(26)21(28-18)14-9-16(14)24/h2-8,14,16H,9-10,26H2,1H3,(H2,25,30)(H,27,31)/t14-,16+/m1/s1
InChIKeyHTIORZBALTWPAJ-ZBFHGGJFSA-N
MW441.44 g/mol
LogP2.27
Rot. Bonds7

About 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide

3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide (PubChem CID 163288177) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
PubChem CID163288177
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nc([C@@H]3C[C@@H]3F)n(N)c2C(N)=O)cc1
InChIInChI=1S/C22H21F2N5O3/c1-32-17-7-6-13(23)8-15(17)22(31)27-10-11-2-4-12(5-3-11)18-19(20(25)30)29(26)21(28-18)14-9-16(14)24/h2-8,14,16H,9-10,26H2,1H3,(H2,25,30)(H,27,31)/t14-,16+/m1/s1
InChIKeyHTIORZBALTWPAJ-ZBFHGGJFSA-N
XLogP2.27
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-2-cyclopentyl-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide
CID 163288215
3-(ethylamino)-2-(2-fluorocyclopropyl)-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxylic acid
CID 175350986
6-chloro-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 164900727
5-amino-1-[(3S)-1-[(1R,2S)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207924
N-[[4-[4-amino-7-(oxan-4-yl)imidazo[5,1-f][1,2,4]triazin-5-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 175750648
5-amino-1-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248194
5-amino-1-[1-(2,2-difluorocyclopropanecarbonyl)azetidin-3-yl]-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163207901
5-amino-1-(1-cyclohexyl-2,2,2-trifluoroethyl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248424
5-amino-1-(5,5-difluorocyclopent-2-en-1-yl)-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129269815
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
3-amino-2-cyclopentyl-5-[4-[(5-fluoro-N-formyl-2-methoxyanilino)methyl]phenyl]imidazole-4-carboxamide
CID 175350982
5-amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(1-piperidin-4-ylpiperidin-4-yl)pyrazole-4-carboxamide
CID 162719658

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide (CID 163288177) is 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nc([C@@H]3C[C@@H]3F)n(N)c2C(N)=O)cc1.
What is the InChIKey of 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide?
The InChIKey is HTIORZBALTWPAJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-32-17-7-6-13(23)8-15(17)22(31)27-10-11-2-4-12(5-3-11)18-19(20(25)30)29(26)21(28-18)14-9-16(14)24/h2-8,14,16H,9-10,26H2,1H3,(H2,25,30)(H,27,31)/t14-,16+/m1/s1.
What are the key properties of 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide?
3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1S,2S)-2-fluorocyclopropyl]-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 163288177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).