3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide

C28H27F4N5O2S — CID 71515537

IUPAC3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide
SMILESCc1ccc(CNC(=O)C(C)(C)C)c(C)c1C(=O)Nc1ccnc2c(Nc3ccc(C(F)(F)F)cc3F)nsc12
InChIInChI=1S/C28H27F4N5O2S/c1-14-6-7-16(13-34-26(39)27(3,4)5)15(2)21(14)25(38)36-20-10-11-33-22-23(20)40-37-24(22)35-19-9-8-17(12-18(19)29)28(30,31)32/h6-12H,13H2,1-5H3,(H,34,39)(H,35,37)(H,33,36,38)
InChIKeyXNQXXOXJXSAEBP-UHFFFAOYSA-N
MW573.62 g/mol
LogP7.12
Rot. Bonds6

About 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide

3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide (PubChem CID 71515537) has the molecular formula C28H27F4N5O2S and a molecular weight of 573.62 g/mol. Its IUPAC name is 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide
PubChem CID71515537
Molecular FormulaC28H27F4N5O2S
Molecular Weight573.62 g/mol
Exact Mass573.18
IUPAC Name3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide
SMILESCc1ccc(CNC(=O)C(C)(C)C)c(C)c1C(=O)Nc1ccnc2c(Nc3ccc(C(F)(F)F)cc3F)nsc12
InChIInChI=1S/C28H27F4N5O2S/c1-14-6-7-16(13-34-26(39)27(3,4)5)15(2)21(14)25(38)36-20-10-11-33-22-23(20)40-37-24(22)35-19-9-8-17(12-18(19)29)28(30,31)32/h6-12H,13H2,1-5H3,(H,34,39)(H,35,37)(H,33,36,38)
InChIKeyXNQXXOXJXSAEBP-UHFFFAOYSA-N
XLogP7.12
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide with MolForge

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Related Compounds

2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[3-(4-methylanilino)-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide
CID 89467432
7-N-[(4-methylphenyl)methyl]-3-N-[4-(trifluoromethyl)phenyl]-[1,2]thiazolo[4,5-b]pyridine-3,7-diamine
CID 123773503
2-chloro-5-[(cyclobutanecarbonylamino)methyl]-N-[3-[4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]benzamide
CID 71516254
1-(2,5-dimethylphenyl)-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 3687808
2,2-dimethyl-N-[2-[[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]propanamide
CID 133402575
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
tert-butyl N-[3-fluoro-4-[[5-[2-fluoro-4-(trifluoromethyl)anilino]-4-methyl-3-pyridinyl]methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161497
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-8-yl]benzamide
CID 71679222
2,6-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 90019133
N-[3-[2-iodo-5-(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 47085531
N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide
CID 88865469
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide?
The IUPAC name of 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide (CID 71515537) is 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide.
What is the SMILES notation for 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide?
The canonical SMILES for 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide is Cc1ccc(CNC(=O)C(C)(C)C)c(C)c1C(=O)Nc1ccnc2c(Nc3ccc(C(F)(F)F)cc3F)nsc12.
What is the InChIKey of 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide?
The InChIKey is XNQXXOXJXSAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N5O2S/c1-14-6-7-16(13-34-26(39)27(3,4)5)15(2)21(14)25(38)36-20-10-11-33-22-23(20)40-37-24(22)35-19-9-8-17(12-18(19)29)28(30,31)32/h6-12H,13H2,1-5H3,(H,34,39)(H,35,37)(H,33,36,38).
What are the key properties of 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide?
3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide has a molecular weight of 573.62 g/mol, XLogP of 7.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylpropanoylamino)methyl]-N-[3-[2-fluoro-4-(trifluoromethyl)anilino]-[1,2]thiazolo[4,5-b]pyridin-7-yl]-2,6-dimethylbenzamide is sourced from PubChem (CID 71515537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).