4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C120H160F12N28O12 — CID 157179896

IUPAC4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(C)C[C@@H](NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F)C(N)=O.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(=O)N(C)C)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCC(N)=O)n3)cc2)CC1.CNC(=O)CNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C32H44F3N7O3.C30H40F3N7O3.2C29H38F3N7O3/c1-19(2)16-27(28(36)43)39-29(44)24-7-5-6-21(24)17-26-25(32(33,34)35)18-37-31(40-26)38-22-10-8-20(9-11-22)30(45)42(4)23-12-14-41(3)15-13-23;1-38(2)26(41)18-34-27(42)23-7-5-6-20(23)16-25-24(30(31,32)33)17-35-29(37-25)36-21-10-8-19(9-11-21)28(43)40(4)22-12-14-39(3)15-13-22;1-33-25(40)17-34-26(41)22-6-4-5-19(22)15-24-23(29(30,31)32)16-35-28(37-24)36-20-9-7-18(8-10-20)27(42)39(3)21-11-13-38(2)14-12-21;1-38-14-11-21(12-15-38)39(2)27(42)18-6-8-20(9-7-18)36-28-35-17-23(29(30,31)32)24(37-28)16-19-4-3-5-22(19)26(41)34-13-10-25(33)40/h8-11,18-19,21,23-24,27H,5-7,12-17H2,1-4H3,(H2,36,43)(H,39,44)(H,37,38,40);8-11,17,20,22-23H,5-7,12-16,18H2,1-4H3,(H,34,42)(H,35,36,37);7-10,16,19,21-22H,4-6,11-15,17H2,1-3H3,(H,33,40)(H,34,41)(H,35,36,37);6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H2,33,40)(H,34,41)(H,35,36,37)/t21-,24-,27+;20-,23-;2*19-,22-/m0000/s1
InChIKeyAOLIAMPKIYTZKX-FRAKCHJHSA-N
MW2414.76 g/mol
LogP14.53
Rot. Bonds39

About 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 157179896) has the molecular formula C120H160F12N28O12 and a molecular weight of 2414.76 g/mol. Its IUPAC name is 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID157179896
Molecular FormulaC120H160F12N28O12
Molecular Weight2414.76 g/mol
Exact Mass2413.26
IUPAC Name4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCC(C)C[C@@H](NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F)C(N)=O.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(=O)N(C)C)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCC(N)=O)n3)cc2)CC1.CNC(=O)CNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C32H44F3N7O3.C30H40F3N7O3.2C29H38F3N7O3/c1-19(2)16-27(28(36)43)39-29(44)24-7-5-6-21(24)17-26-25(32(33,34)35)18-37-31(40-26)38-22-10-8-20(9-11-22)30(45)42(4)23-12-14-41(3)15-13-23;1-38(2)26(41)18-34-27(42)23-7-5-6-20(23)16-25-24(30(31,32)33)17-35-29(37-25)36-21-10-8-19(9-11-21)28(43)40(4)22-12-14-39(3)15-13-22;1-33-25(40)17-34-26(41)22-6-4-5-19(22)15-24-23(29(30,31)32)16-35-28(37-24)36-20-9-7-18(8-10-20)27(42)39(3)21-11-13-38(2)14-12-21;1-38-14-11-21(12-15-38)39(2)27(42)18-6-8-20(9-7-18)36-28-35-17-23(29(30,31)32)24(37-28)16-19-4-3-5-22(19)26(41)34-13-10-25(33)40/h8-11,18-19,21,23-24,27H,5-7,12-17H2,1-4H3,(H2,36,43)(H,39,44)(H,37,38,40);8-11,17,20,22-23H,5-7,12-16,18H2,1-4H3,(H,34,42)(H,35,36,37);7-10,16,19,21-22H,4-6,11-15,17H2,1-3H3,(H,33,40)(H,34,41)(H,35,36,37);6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H2,33,40)(H,34,41)(H,35,36,37)/t21-,24-,27+;20-,23-;2*19-,22-/m0000/s1
InChIKeyAOLIAMPKIYTZKX-FRAKCHJHSA-N
XLogP14.53
TPSA497.43 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002414.76
LogP ≤ 514.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-(dimethylamino)-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40776973
trans-(1S,2S)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464552
trans-(1S,2S)-N-cyclopropyl-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464575
trans-(1S,2S)-2-[[2-[4-(4-cyclopentylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464577
trans-(1S,2S)-2-[[2-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464578
4-[[4-[[(1S,2S)-2-(2-cyclopentylacetyl)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 58464585
trans-(1S,2S)-2-[[2-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464603
trans-(1S,2S)-N-(2-fluoroethyl)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464607
trans-(1S,2S)-2-[[2-[4-(4-ethylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464623
trans-(1S,2S)-N-propan-2-yl-2-[[2-[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464636
trans-(1R,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464641
trans-(1S,2S)-2-[[2-[4-[4-[(1-methylpiperidin-4-yl)methyl]piperidine-1-carbonyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-N-propan-2-ylcyclopentane-1-carboxamide
CID 58464650

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 157179896) is 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CC(C)C[C@@H](NC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F)C(N)=O.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCC(=O)N(C)C)n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(C[C@@H]4CCC[C@@H]4C(=O)NCCC(N)=O)n3)cc2)CC1.CNC(=O)CNC(=O)[C@H]1CCC[C@H]1Cc1nc(Nc2ccc(C(=O)N(C)C3CCN(C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is AOLIAMPKIYTZKX-FRAKCHJHSA-N. The full InChI is InChI=1S/C32H44F3N7O3.C30H40F3N7O3.2C29H38F3N7O3/c1-19(2)16-27(28(36)43)39-29(44)24-7-5-6-21(24)17-26-25(32(33,34)35)18-37-31(40-26)38-22-10-8-20(9-11-22)30(45)42(4)23-12-14-41(3)15-13-23;1-38(2)26(41)18-34-27(42)23-7-5-6-20(23)16-25-24(30(31,32)33)17-35-29(37-25)36-21-10-8-19(9-11-21)28(43)40(4)22-12-14-39(3)15-13-22;1-33-25(40)17-34-26(41)22-6-4-5-19(22)15-24-23(29(30,31)32)16-35-28(37-24)36-20-9-7-18(8-10-20)27(42)39(3)21-11-13-38(2)14-12-21;1-38-14-11-21(12-15-38)39(2)27(42)18-6-8-20(9-7-18)36-28-35-17-23(29(30,31)32)24(37-28)16-19-4-3-5-22(19)26(41)34-13-10-25(33)40/h8-11,18-19,21,23-24,27H,5-7,12-17H2,1-4H3,(H2,36,43)(H,39,44)(H,37,38,40);8-11,17,20,22-23H,5-7,12-16,18H2,1-4H3,(H,34,42)(H,35,36,37);7-10,16,19,21-22H,4-6,11-15,17H2,1-3H3,(H,33,40)(H,34,41)(H,35,36,37);6-9,17,19,21-22H,3-5,10-16H2,1-2H3,(H2,33,40)(H,34,41)(H,35,36,37)/t21-,24-,27+;20-,23-;2*19-,22-/m0000/s1.
What are the key properties of 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 2414.76 g/mol, XLogP of 14.53, 39 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(1S,2S)-2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[(3-amino-3-oxopropyl)carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-4-[[4-[[(1S,2S)-2-[[2-(methylamino)-2-oxoethyl]carbamoyl]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 157179896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).