2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C28H28F4N6O5 — CID 134301548

IUPAC2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCNC[C@H]2OC)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C28H28F4N6O5/c1-38-13-14-5-4-6-20(23(14)26(38)40)43-25-16(28(30,31)32)11-34-27(37-25)36-19-10-17(29)15(9-21(19)41-2)24(39)35-18-7-8-33-12-22(18)42-3/h4-6,9-11,18,22,33H,7-8,12-13H2,1-3H3,(H,35,39)(H,34,36,37)/t18-,22-/m1/s1
InChIKeyNRSJOMBTMPSBNW-XMSQKQJNSA-N
MW604.56 g/mol
LogP3.87
Rot. Bonds8

About 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 134301548) has the molecular formula C28H28F4N6O5 and a molecular weight of 604.56 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID134301548
Molecular FormulaC28H28F4N6O5
Molecular Weight604.56 g/mol
Exact Mass604.21
IUPAC Name2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCNC[C@H]2OC)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C28H28F4N6O5/c1-38-13-14-5-4-6-20(23(14)26(38)40)43-25-16(28(30,31)32)11-34-27(37-25)36-19-10-17(29)15(9-21(19)41-2)24(39)35-18-7-8-33-12-22(18)42-3/h4-6,9-11,18,22,33H,7-8,12-13H2,1-3H3,(H,35,39)(H,34,36,37)/t18-,22-/m1/s1
InChIKeyNRSJOMBTMPSBNW-XMSQKQJNSA-N
XLogP3.87
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522613
4-[[5-chloro-4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide
CID 134301305
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
4-[[5-chloro-4-[[(1S)-1,2-dimethyl-3-oxo-1H-isoindol-4-yl]oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide
CID 134301414
2-chloro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide
CID 158804489
2-chloro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522527
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
5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301296
2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde
CID 167227161
5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522670
7-[2-[5-fluoro-2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
CID 129214221
N-[1-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 168872003

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 134301548) is 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N[C@@H]2CCNC[C@H]2OC)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is NRSJOMBTMPSBNW-XMSQKQJNSA-N. The full InChI is InChI=1S/C28H28F4N6O5/c1-38-13-14-5-4-6-20(23(14)26(38)40)43-25-16(28(30,31)32)11-34-27(37-25)36-19-10-17(29)15(9-21(19)41-2)24(39)35-18-7-8-33-12-22(18)42-3/h4-6,9-11,18,22,33H,7-8,12-13H2,1-3H3,(H,35,39)(H,34,36,37)/t18-,22-/m1/s1.
What are the key properties of 2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 604.56 g/mol, XLogP of 3.87, 8 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-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 134301548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).