4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C119H156F15N25O10 — CID 157080118

IUPAC4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN(C)CCNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCOC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCOCC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C31H41F3N6O3.C30H42F3N7O2.C30H39F3N6O3.C28H34F6N6O2/c1-39-14-10-24(11-15-39)40(2)29(42)20-6-8-22(9-7-20)37-30-35-19-26(31(32,33)34)27(38-30)18-21-4-3-5-25(21)28(41)36-23-12-16-43-17-13-23;1-38(2)17-14-34-27(41)24-7-5-6-21(24)18-26-25(30(31,32)33)19-35-29(37-26)36-22-10-8-20(9-11-22)28(42)40(4)23-12-15-39(3)16-13-23;1-38-13-10-23(11-14-38)39(2)28(41)19-6-8-21(9-7-19)36-29-34-17-25(30(31,32)33)26(37-29)16-20-4-3-5-24(20)27(40)35-22-12-15-42-18-22;1-39-12-10-20(11-13-39)40(2)25(42)17-6-8-19(9-7-17)37-26-35-15-22(28(32,33)34)23(38-26)14-18-4-3-5-21(18)24(41)36-16-27(29,30)31/h6-9,19,21,23-25H,3-5,10-18H2,1-2H3,(H,36,41)(H,35,37,38);8-11,19,21,23-24H,5-7,12-18H2,1-4H3,(H,34,41)(H,35,36,37);6-9,17,20,22-24H,3-5,10-16,18H2,1-2H3,(H,35,40)(H,34,36,37);6-9,15,18,20-21H,3-5,10-14,16H2,1-2H3,(H,36,41)(H,35,37,38)/t21-,25-;21-,24-;20-,22?,24-;18-,21-/m0000/s1
InChIKeyADLBJBLVBDBPOL-OWDPKACTSA-N
MW2381.69 g/mol
LogP18.01
Rot. Bonds34

About 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 157080118) has the molecular formula C119H156F15N25O10 and a molecular weight of 2381.69 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID157080118
Molecular FormulaC119H156F15N25O10
Molecular Weight2381.69 g/mol
Exact Mass2380.22
IUPAC Name4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCN(C)CCNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCOC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCOCC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2)CC1
InChIInChI=1S/C31H41F3N6O3.C30H42F3N7O2.C30H39F3N6O3.C28H34F6N6O2/c1-39-14-10-24(11-15-39)40(2)29(42)20-6-8-22(9-7-20)37-30-35-19-26(31(32,33)34)27(38-30)18-21-4-3-5-25(21)28(41)36-23-12-16-43-17-13-23;1-38(2)17-14-34-27(41)24-7-5-6-21(24)18-26-25(30(31,32)33)19-35-29(37-26)36-22-10-8-20(9-11-22)28(42)40(4)23-12-15-39(3)16-13-23;1-38-13-10-23(11-14-38)39(2)28(41)19-6-8-21(9-7-19)36-29-34-17-25(30(31,32)33)26(37-29)16-20-4-3-5-24(20)27(40)35-22-12-15-42-18-22;1-39-12-10-20(11-13-39)40(2)25(42)17-6-8-19(9-7-17)37-26-35-15-22(28(32,33)34)23(38-26)14-18-4-3-5-21(18)24(41)36-16-27(29,30)31/h6-9,19,21,23-25H,3-5,10-18H2,1-2H3,(H,36,41)(H,35,37,38);8-11,19,21,23-24H,5-7,12-18H2,1-4H3,(H,34,41)(H,35,36,37);6-9,17,20,22-24H,3-5,10-16,18H2,1-2H3,(H,35,40)(H,34,36,37);6-9,15,18,20-21H,3-5,10-14,16H2,1-2H3,(H,36,41)(H,35,37,38)/t21-,25-;21-,24-;20-,22?,24-;18-,21-/m0000/s1
InChIKeyADLBJBLVBDBPOL-OWDPKACTSA-N
XLogP18.01
TPSA383.54 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002381.69
LogP ≤ 518.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Analyze 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

trans-(1S,2S)-2-[[2-[4-[4-(2-morpholin-4-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464625
trans-(1S,2S)-2-[[2-[4-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464683
1-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
CID 67514277
1-[4-[3-(Dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
CID 67514278
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
CID 67576801
(E)-N-[4-[2-[4-[2-[2-[[(Z)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-5-oxo-3-(trifluoromethyl)pent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
CID 88970843
(E)-N-[4-[2-[4-[2-[2-[[(E)-5-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]anilino]-3-methyl-5-oxopent-3-en-2-yl]amino]pyrimidin-5-yl]-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
CID 88970848
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide
CID 123760326
N-[3-[2-[2-[2-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]ethyl-methylamino]-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
CID 130425771
N-[6-methyl-5-[6-morpholin-4-yl-2-[4-[3-[3-(6-morpholin-4-yl-2-piperazin-1-ylpyrimidin-4-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]pyridin-2-yl]propyl]piperazin-1-yl]pyrimidin-4-yl]pyridin-3-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 130425798
(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyridin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[(E)-4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-ylpyridin-2-yl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide
CID 147590073
4-[[4-[[(1S,2S)-2-(2-fluoroethylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-(methylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157099753

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 157080118) is 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CN(C)CCNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCOC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NC4CCOCC4)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2)CC1.
What is the InChIKey of 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ADLBJBLVBDBPOL-OWDPKACTSA-N. The full InChI is InChI=1S/C31H41F3N6O3.C30H42F3N7O2.C30H39F3N6O3.C28H34F6N6O2/c1-39-14-10-24(11-15-39)40(2)29(42)20-6-8-22(9-7-20)37-30-35-19-26(31(32,33)34)27(38-30)18-21-4-3-5-25(21)28(41)36-23-12-16-43-17-13-23;1-38(2)17-14-34-27(41)24-7-5-6-21(24)18-26-25(30(31,32)33)19-35-29(37-26)36-22-10-8-20(9-11-22)28(42)40(4)23-12-15-39(3)16-13-23;1-38-13-10-23(11-14-38)39(2)28(41)19-6-8-21(9-7-19)36-29-34-17-25(30(31,32)33)26(37-29)16-20-4-3-5-24(20)27(40)35-22-12-15-42-18-22;1-39-12-10-20(11-13-39)40(2)25(42)17-6-8-19(9-7-17)37-26-35-15-22(28(32,33)34)23(38-26)14-18-4-3-5-21(18)24(41)36-16-27(29,30)31/h6-9,19,21,23-25H,3-5,10-18H2,1-2H3,(H,36,41)(H,35,37,38);8-11,19,21,23-24H,5-7,12-18H2,1-4H3,(H,34,41)(H,35,36,37);6-9,17,20,22-24H,3-5,10-16,18H2,1-2H3,(H,35,40)(H,34,36,37);6-9,15,18,20-21H,3-5,10-14,16H2,1-2H3,(H,36,41)(H,35,37,38)/t21-,25-;21-,24-;20-,22?,24-;18-,21-/m0000/s1.
What are the key properties of 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 2381.69 g/mol, XLogP of 18.01, 34 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S,2S)-2-[2-(dimethylamino)ethylcarbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxan-4-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(oxolan-3-ylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2,2,2-trifluoroethylcarbamoyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 157080118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).