N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C82H80F12N16O14 — CID 157379500

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)NC2CCCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.COc1cc(C(=O)NCC(C)(C)CN(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.COc1cc(C(=O)NC[C@@H]2CCCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C29H32F4N6O4.C27H25F4N5O5.C26H23F4N5O5/c1-28(2,15-38(3)4)14-35-24(40)17-10-22(42-6)20(11-19(17)30)36-27-34-12-18(29(31,32)33)25(37-27)43-21-9-7-8-16-13-39(5)26(41)23(16)21;1-36-13-14-5-3-7-20(22(14)25(36)38)41-24-17(27(29,30)31)12-33-26(35-24)34-19-10-18(28)16(9-21(19)39-2)23(37)32-11-15-6-4-8-40-15;1-35-12-13-5-3-6-18(21(13)24(35)37)40-23-15(26(28,29)30)11-31-25(34-23)32-17-10-16(27)14(9-19(17)38-2)22(36)33-20-7-4-8-39-20/h7-12H,13-15H2,1-6H3,(H,35,40)(H,34,36,37);3,5,7,9-10,12,15H,4,6,8,11,13H2,1-2H3,(H,32,37)(H,33,34,35);3,5-6,9-11,20H,4,7-8,12H2,1-2H3,(H,33,36)(H,31,32,34)/t;15-;/m.0./s1
InChIKeyBKSARTUGNZQGMQ-LBPSVBMUSA-N
MW1741.62 g/mol
LogP14.39
Rot. Bonds25

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 157379500) has the molecular formula C82H80F12N16O14 and a molecular weight of 1741.62 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID157379500
Molecular FormulaC82H80F12N16O14
Molecular Weight1741.62 g/mol
Exact Mass1740.58
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCOc1cc(C(=O)NC2CCCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.COc1cc(C(=O)NCC(C)(C)CN(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.COc1cc(C(=O)NC[C@@H]2CCCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C29H32F4N6O4.C27H25F4N5O5.C26H23F4N5O5/c1-28(2,15-38(3)4)14-35-24(40)17-10-22(42-6)20(11-19(17)30)36-27-34-12-18(29(31,32)33)25(37-27)43-21-9-7-8-16-13-39(5)26(41)23(16)21;1-36-13-14-5-3-7-20(22(14)25(36)38)41-24-17(27(29,30)31)12-33-26(35-24)34-19-10-18(28)16(9-21(19)39-2)23(37)32-11-15-6-4-8-40-15;1-35-12-13-5-3-6-18(21(13)24(35)37)40-23-15(26(28,29)30)11-31-25(34-23)32-17-10-16(27)14(9-19(17)38-2)22(36)33-20-7-4-8-39-20/h7-12H,13-15H2,1-6H3,(H,35,40)(H,34,36,37);3,5,7,9-10,12,15H,4,6,8,11,13H2,1-2H3,(H,32,37)(H,33,34,35);3,5-6,9-11,20H,4,7-8,12H2,1-2H3,(H,33,36)(H,31,32,34)/t;15-;/m.0./s1
InChIKeyBKSARTUGNZQGMQ-LBPSVBMUSA-N
XLogP14.39
TPSA338.74 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.62
LogP ≤ 514.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide with MolForge

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Related Compounds

Ifebemtinib
CID 46207957
2-(2,6-Dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
CID 146552504
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46196526
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46207955
4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide
CID 46208090
7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
CID 46208227
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-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide
CID 46208360
N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208362
N-[(2S)-2,3-dihydroxypropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208480
N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208604
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-methoxy-1-methylpiperidin-4-yl]benzamide
CID 58522508

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 157379500) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1cc(C(=O)NC2CCCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.COc1cc(C(=O)NCC(C)(C)CN(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.COc1cc(C(=O)NC[C@@H]2CCCO2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is BKSARTUGNZQGMQ-LBPSVBMUSA-N. The full InChI is InChI=1S/C29H32F4N6O4.C27H25F4N5O5.C26H23F4N5O5/c1-28(2,15-38(3)4)14-35-24(40)17-10-22(42-6)20(11-19(17)30)36-27-34-12-18(29(31,32)33)25(37-27)43-21-9-7-8-16-13-39(5)26(41)23(16)21;1-36-13-14-5-3-7-20(22(14)25(36)38)41-24-17(27(29,30)31)12-33-26(35-24)34-19-10-18(28)16(9-21(19)39-2)23(37)32-11-15-6-4-8-40-15;1-35-12-13-5-3-6-18(21(13)24(35)37)40-23-15(26(28,29)30)11-31-25(34-23)32-17-10-16(27)14(9-19(17)38-2)22(36)33-20-7-4-8-39-20/h7-12H,13-15H2,1-6H3,(H,35,40)(H,34,36,37);3,5,7,9-10,12,15H,4,6,8,11,13H2,1-2H3,(H,32,37)(H,33,34,35);3,5-6,9-11,20H,4,7-8,12H2,1-2H3,(H,33,36)(H,31,32,34)/t;15-;/m.0./s1.
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 1741.62 g/mol, XLogP of 14.39, 25 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 157379500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).