ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

C24H27F4N3O3S — CID 166658825

IUPACethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)c(-c2ccc(NC3(C)CCC3)cc2C(F)F)s1
InChIInChI=1S/C24H27F4N3O3S/c1-4-34-22(33)20-29-17(21(32)31-12-24(27,28)11-13(31)2)18(35-20)15-7-6-14(10-16(15)19(25)26)30-23(3)8-5-9-23/h6-7,10,13,19,30H,4-5,8-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyOGYKAMOSNIWWIT-ZDUSSCGKSA-N
MW513.56 g/mol
LogP6.15
Rot. Bonds7

About ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate

ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 166658825) has the molecular formula C24H27F4N3O3S and a molecular weight of 513.56 g/mol. Its IUPAC name is ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID166658825
Molecular FormulaC24H27F4N3O3S
Molecular Weight513.56 g/mol
Exact Mass513.17
IUPAC Nameethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)c(-c2ccc(NC3(C)CCC3)cc2C(F)F)s1
InChIInChI=1S/C24H27F4N3O3S/c1-4-34-22(33)20-29-17(21(32)31-12-24(27,28)11-13(31)2)18(35-20)15-7-6-14(10-16(15)19(25)26)30-23(3)8-5-9-23/h6-7,10,13,19,30H,4-5,8-9,11-12H2,1-3H3/t13-/m0/s1
InChIKeyOGYKAMOSNIWWIT-ZDUSSCGKSA-N
XLogP6.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 166658825) is ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CC(F)(F)C[C@@H]2C)c(-c2ccc(NC3(C)CCC3)cc2C(F)F)s1.
What is the InChIKey of ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is OGYKAMOSNIWWIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-4-34-22(33)20-29-17(21(32)31-12-24(27,28)11-13(31)2)18(35-20)15-7-6-14(10-16(15)19(25)26)30-23(3)8-5-9-23/h6-7,10,13,19,30H,4-5,8-9,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 513.56 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(difluoromethyl)-4-[(1-methylcyclobutyl)amino]phenyl]-4-[(2S)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 166658825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).