2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide

C25H29F7N6O5S — CID 58450842

IUPAC2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C25H29F7N6O5S/c1-38-8-6-13(7-9-38)34-21(39)14-10-20(42-2)18(11-16(14)26)35-23-33-12-15(24(27,28)29)22(36-23)43-19-5-3-4-17(19)37-44(40,41)25(30,31)32/h10-13,17,19,37H,3-9H2,1-2H3,(H,34,39)(H,33,35,36)/t17-,19-/m1/s1
InChIKeyQAYZHCPNLKHTIA-IEBWSBKVSA-N
MW658.60 g/mol
LogP3.95
Rot. Bonds9

About 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide

2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide (PubChem CID 58450842) has the molecular formula C25H29F7N6O5S and a molecular weight of 658.60 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide
PubChem CID58450842
Molecular FormulaC25H29F7N6O5S
Molecular Weight658.60 g/mol
Exact Mass658.18
IUPAC Name2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C25H29F7N6O5S/c1-38-8-6-13(7-9-38)34-21(39)14-10-20(42-2)18(11-16(14)26)35-23-33-12-15(24(27,28)29)22(36-23)43-19-5-3-4-17(19)37-44(40,41)25(30,31)32/h10-13,17,19,37H,3-9H2,1-2H3,(H,34,39)(H,33,35,36)/t17-,19-/m1/s1
InChIKeyQAYZHCPNLKHTIA-IEBWSBKVSA-N
XLogP3.95
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.60
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

4-[[4-[(1R,2R)-2-(chloromethylsulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58450871
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 161461982
4-[[4-[(1R,2R)-2-aminocyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;methanesulfonyl chloride
CID 159155199
2-fluoro-5-methoxy-4-[[4-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58525378
2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)-4-[[4-[(1R,2R)-2-(sulfonylamino)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 88906843
4-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 58450828
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-3-yl)benzamide
CID 77494999
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[methyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 159792137
4-[[5-chloro-4-[(1R,2R)-2-(methylsulfonylmethylamino)cyclopentyl]oxypyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 67410870
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 46208359
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide;3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 159108819
3-methoxy-4-[[4-[[(1S,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58450884

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide (CID 58450842) is 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2CCC[C@H]2NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide?
The InChIKey is QAYZHCPNLKHTIA-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H29F7N6O5S/c1-38-8-6-13(7-9-38)34-21(39)14-10-20(42-2)18(11-16(14)26)35-23-33-12-15(24(27,28)29)22(36-23)43-19-5-3-4-17(19)37-44(40,41)25(30,31)32/h10-13,17,19,37H,3-9H2,1-2H3,(H,34,39)(H,33,35,36)/t17-,19-/m1/s1.
What are the key properties of 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide?
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide has a molecular weight of 658.60 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-[(1R,2R)-2-(trifluoromethylsulfonylamino)cyclopentyl]oxypyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58450842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).