tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate

C24H21ClF5N5O4S — CID 168966872

IUPACtert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate
SMILESCc1nc2c(C(F)(F)F)cc(N3C(=O)N(C(=O)OC(C)(C)C)C[C@H]3C(=O)N(C)c3ccc(F)c(Cl)c3F)nc2s1
InChIInChI=1S/C24H21ClF5N5O4S/c1-10-31-18-11(24(28,29)30)8-15(32-19(18)40-10)35-14(9-34(21(35)37)22(38)39-23(2,3)4)20(36)33(5)13-7-6-12(26)16(25)17(13)27/h6-8,14H,9H2,1-5H3/t14-/m0/s1
InChIKeyAIJKQVVIEDVHOG-AWEZNQCLSA-N
MW605.97 g/mol
LogP6.16
Rot. Bonds3

About tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate

tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 168966872) has the molecular formula C24H21ClF5N5O4S and a molecular weight of 605.97 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate
PubChem CID168966872
Molecular FormulaC24H21ClF5N5O4S
Molecular Weight605.97 g/mol
Exact Mass605.09
IUPAC Nametert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate
SMILESCc1nc2c(C(F)(F)F)cc(N3C(=O)N(C(=O)OC(C)(C)C)C[C@H]3C(=O)N(C)c3ccc(F)c(Cl)c3F)nc2s1
InChIInChI=1S/C24H21ClF5N5O4S/c1-10-31-18-11(24(28,29)30)8-15(32-19(18)40-10)35-14(9-34(21(35)37)22(38)39-23(2,3)4)20(36)33(5)13-7-6-12(26)16(25)17(13)27/h6-8,14H,9H2,1-5H3/t14-/m0/s1
InChIKeyAIJKQVVIEDVHOG-AWEZNQCLSA-N
XLogP6.16
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.97
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate (CID 168966872) is tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate is Cc1nc2c(C(F)(F)F)cc(N3C(=O)N(C(=O)OC(C)(C)C)C[C@H]3C(=O)N(C)c3ccc(F)c(Cl)c3F)nc2s1.
What is the InChIKey of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is AIJKQVVIEDVHOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21ClF5N5O4S/c1-10-31-18-11(24(28,29)30)8-15(32-19(18)40-10)35-14(9-34(21(35)37)22(38)39-23(2,3)4)20(36)33(5)13-7-6-12(26)16(25)17(13)27/h6-8,14H,9H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 605.97 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(3-chloro-2,4-difluorophenyl)-methylcarbamoyl]-3-[2-methyl-7-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 168966872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).