N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

C25H18F4N4O3S — CID 46219901

IUPACN-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)ccc1F
InChIInChI=1S/C25H18F4N4O3S/c26-17-8-7-16(12-19(17)30-20(34)11-13-1-5-15(6-2-13)25(27,28)29)36-21-10-9-18-23(32-21)37-24(31-18)33-22(35)14-3-4-14/h1-2,5-10,12,14H,3-4,11H2,(H,30,34)(H,31,33,35)
InChIKeyLNINMRSBDWMYJZ-UHFFFAOYSA-N
MW530.50 g/mol
LogP6.17
Rot. Bonds7

About N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 46219901) has the molecular formula C25H18F4N4O3S and a molecular weight of 530.50 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID46219901
Molecular FormulaC25H18F4N4O3S
Molecular Weight530.50 g/mol
Exact Mass530.10
IUPAC NameN-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)ccc1F
InChIInChI=1S/C25H18F4N4O3S/c26-17-8-7-16(12-19(17)30-20(34)11-13-1-5-15(6-2-13)25(27,28)29)36-21-10-9-18-23(32-21)37-24(31-18)33-22(35)14-3-4-14/h1-2,5-10,12,14H,3-4,11H2,(H,30,34)(H,31,33,35)
InChIKeyLNINMRSBDWMYJZ-UHFFFAOYSA-N
XLogP6.17
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 46219902
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440903
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
(1S)-N-[6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 164611128
N-[5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-2-fluoro-4-iodophenyl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 89032922
N-[5-(5-amino-2-chloro-4-fluorophenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 86646044
N-(5-chloro-2-fluorophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534714
N-[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2-dihydro-1,2,4-triazole-3-carboxamide
CID 167440892
tert-butyl N-[3-[[5-fluoro-6-[4-fluoro-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-1,3-benzothiazol-2-yl]carbamoyl]cyclohexyl]carbamate
CID 168877329
N-[5-[[7-cyano-2-(methylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 145112384
N-[5-(3-amino-4-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 86646062
[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
CID 87446414

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide (CID 46219901) is N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide is O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3n2)ccc1F.
What is the InChIKey of N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is LNINMRSBDWMYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O3S/c26-17-8-7-16(12-19(17)30-20(34)11-13-1-5-15(6-2-13)25(27,28)29)36-21-10-9-18-23(32-21)37-24(31-18)33-22(35)14-3-4-14/h1-2,5-10,12,14H,3-4,11H2,(H,30,34)(H,31,33,35).
What are the key properties of N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 530.50 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 46219901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).