N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C26H25F3N4O4 — CID 58522598

IUPACN-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C26H25F3N4O4/c1-25(2,3)33-22(35)15-8-10-17(20(12-15)36-4)31-24-30-13-16(26(27,28)29)23(32-24)37-19-7-5-6-14-9-11-18(34)21(14)19/h5-8,10,12-13H,9,11H2,1-4H3,(H,33,35)(H,30,31,32)
InChIKeyKWVVKFWWRGHELL-UHFFFAOYSA-N
MW514.50 g/mol
LogP5.70
Rot. Bonds6

About N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522598) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522598
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC NameN-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
InChIInChI=1S/C26H25F3N4O4/c1-25(2,3)33-22(35)15-8-10-17(20(12-15)36-4)31-24-30-13-16(26(27,28)29)23(32-24)37-19-7-5-6-14-9-11-18(34)21(14)19/h5-8,10,12-13H,9,11H2,1-4H3,(H,33,35)(H,30,31,32)
InChIKeyKWVVKFWWRGHELL-UHFFFAOYSA-N
XLogP5.70
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 58522548
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522579
3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522603
3-ethyl-N-(4-morpholin-4-ylcyclohexyl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522583
7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
CID 134301362
(E)-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylbut-2-enamide
CID 58522574
N-[(3R)-3-fluoropiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162569486
7-[2-(2,4-dimethoxyanilino)-5-ethylpyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
CID 134301368
3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 70671307
5-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 58522643
3-methoxy-N-(8-methyl-8-azaspiro[4.5]decan-3-yl)-4-[[4-(2'-methyl-3'-oxospiro[cyclopropane-1,1'-isoindole]-4'-yl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 176733196

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522598) is N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1.
What is the InChIKey of N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is KWVVKFWWRGHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-25(2,3)33-22(35)15-8-10-17(20(12-15)36-4)31-24-30-13-16(26(27,28)29)23(32-24)37-19-7-5-6-14-9-11-18(34)21(14)19/h5-8,10,12-13H,9,11H2,1-4H3,(H,33,35)(H,30,31,32).
What are the key properties of N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 514.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).