1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

C28H24F3N5O4S — CID 90449476

IUPAC1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc43)sc2n1
InChIInChI=1S/C28H24F3N5O4S/c1-16(37)35-12-11-27(14-35)15-36(26(38)34-25-32-21-8-10-23(39-2)33-24(21)41-25)22-9-7-19(13-20(22)27)40-18-5-3-17(4-6-18)28(29,30)31/h3-10,13H,11-12,14-15H2,1-2H3,(H,32,34,38)
InChIKeyHZHFSJLRIRLNIY-UHFFFAOYSA-N
MW583.59 g/mol
LogP6.05
Rot. Bonds4

About 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide

1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (PubChem CID 90449476) has the molecular formula C28H24F3N5O4S and a molecular weight of 583.59 g/mol. Its IUPAC name is 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
PubChem CID90449476
Molecular FormulaC28H24F3N5O4S
Molecular Weight583.59 g/mol
Exact Mass583.15
IUPAC Name1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
SMILESCOc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc43)sc2n1
InChIInChI=1S/C28H24F3N5O4S/c1-16(37)35-12-11-27(14-35)15-36(26(38)34-25-32-21-8-10-23(39-2)33-24(21)41-25)22-9-7-19(13-20(22)27)40-18-5-3-17(4-6-18)28(29,30)31/h3-10,13H,11-12,14-15H2,1-2H3,(H,32,34,38)
InChIKeyHZHFSJLRIRLNIY-UHFFFAOYSA-N
XLogP6.05
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 118130540
5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 148445834
5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-(2,4-difluorophenyl)-1,3-dihydroisoindole-2-carboxamide
CID 151270950
5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 152642847
N-(7-methyl-5-pyrrolidin-1-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11373957
1'-acetyl-5-[(2-fluorophenyl)methylsulfamoyl]-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 71523213
1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[3-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449443
1'-acetyl-5-fluoro-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449744
1'-acetyl-5-(3-fluorophenoxy)-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449801
2-[4-(4-Methoxyphenyl)-1-piperazinyl]ethyl-2-trifluoroacetylimino-6-trifluoromethoxybenzothiazoline hydrochloride
CID 131718241
N-[6-fluoro-4-methoxy-7-[3-(2-methoxyethoxy)phenyl]-[1,3]thiazolo[4,5-c]pyridin-2-yl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 142524361
1'-acetyl-N-[(2-fluorophenyl)methyl]-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-5-sulfonamide
CID 150105711

Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The IUPAC name of 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide (CID 90449476) is 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide.
What is the SMILES notation for 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The canonical SMILES for 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is COc1ccc2nc(NC(=O)N3CC4(CCN(C(C)=O)C4)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc43)sc2n1.
What is the InChIKey of 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
The InChIKey is HZHFSJLRIRLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4S/c1-16(37)35-12-11-27(14-35)15-36(26(38)34-25-32-21-8-10-23(39-2)33-24(21)41-25)22-9-7-19(13-20(22)27)40-18-5-3-17(4-6-18)28(29,30)31/h3-10,13H,11-12,14-15H2,1-2H3,(H,32,34,38).
What are the key properties of 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide?
1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide has a molecular weight of 583.59 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenoxy]spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide is sourced from PubChem (CID 90449476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).