(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen

C78H87Cl4F13N24O8 — CID 160609542

IUPAC(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.CC[C@H](C)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC[C@H](C)[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H20ClF3N6O3.C19H19ClF4N6O.C19H16ClF3N6O3.C19H20ClF3N6O.6H2/c1-2-34-20(33)14-9-28-17(13-8-27-16-12(13)6-11(22)7-26-16)30-18(14)31-5-3-4-15(31)19(32)29-10-21(23,24)25;1-3-9(2)14(18(31)28-8-19(22,23)24)29-17-13(21)7-27-16(30-17)12-6-26-15-11(12)4-10(20)5-25-15;20-9-4-10-11(6-25-14(10)24-5-9)15-26-7-12(18(31)32)16(28-15)29-3-1-2-13(29)17(30)27-8-19(21,22)23;1-3-10(2)15(18(30)27-9-19(21,22)23)28-14-4-5-24-17(29-14)13-8-26-16-12(13)6-11(20)7-25-16;;;;;;/h6-9,15H,2-5,10H2,1H3,(H,26,27)(H,29,32);4-7,9,14H,3,8H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30);4-7,13H,1-3,8H2,(H,24,25)(H,27,30)(H,31,32);4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);6*1H/t15-;9-,14-;13-;10-,15-;;;;;;/m1010....../s1
InChIKeyRFIHKNLAGLEPPM-NVRGGBSNSA-N
MW1877.50 g/mol
LogP16.49
Rot. Bonds25

About (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen

(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen (PubChem CID 160609542) has the molecular formula C78H87Cl4F13N24O8 and a molecular weight of 1877.50 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen
PubChem CID160609542
Molecular FormulaC78H87Cl4F13N24O8
Molecular Weight1877.50 g/mol
Exact Mass1874.57
IUPAC Name(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.CC[C@H](C)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC[C@H](C)[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H20ClF3N6O3.C19H19ClF4N6O.C19H16ClF3N6O3.C19H20ClF3N6O.6H2/c1-2-34-20(33)14-9-28-17(13-8-27-16-12(13)6-11(22)7-26-16)30-18(14)31-5-3-4-15(31)19(32)29-10-21(23,24)25;1-3-9(2)14(18(31)28-8-19(22,23)24)29-17-13(21)7-27-16(30-17)12-6-26-15-11(12)4-10(20)5-25-15;20-9-4-10-11(6-25-14(10)24-5-9)15-26-7-12(18(31)32)16(28-15)29-3-1-2-13(29)17(30)27-8-19(21,22)23;1-3-10(2)15(18(30)27-9-19(21,22)23)28-14-4-5-24-17(29-14)13-8-26-16-12(13)6-11(20)7-25-16;;;;;;/h6-9,15H,2-5,10H2,1H3,(H,26,27)(H,29,32);4-7,9,14H,3,8H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30);4-7,13H,1-3,8H2,(H,24,25)(H,27,30)(H,31,32);4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);6*1H/t15-;9-,14-;13-;10-,15-;;;;;;/m1010....../s1
InChIKeyRFIHKNLAGLEPPM-NVRGGBSNSA-N
XLogP16.49
TPSA428.38 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001877.50
LogP ≤ 516.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Analyze (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen?
The IUPAC name of (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen (CID 160609542) is (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen.
What is the SMILES notation for (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen?
The canonical SMILES for (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen is CCOC(=O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.CC[C@H](C)[C@H](Nc1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1)C(=O)NCC(F)(F)F.CC[C@H](C)[C@H](Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.O=C(O)c1cnc(-c2c[nH]c3ncc(Cl)cc23)nc1N1CCC[C@@H]1C(=O)NCC(F)(F)F.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen?
The InChIKey is RFIHKNLAGLEPPM-NVRGGBSNSA-N. The full InChI is InChI=1S/C21H20ClF3N6O3.C19H19ClF4N6O.C19H16ClF3N6O3.C19H20ClF3N6O.6H2/c1-2-34-20(33)14-9-28-17(13-8-27-16-12(13)6-11(22)7-26-16)30-18(14)31-5-3-4-15(31)19(32)29-10-21(23,24)25;1-3-9(2)14(18(31)28-8-19(22,23)24)29-17-13(21)7-27-16(30-17)12-6-26-15-11(12)4-10(20)5-25-15;20-9-4-10-11(6-25-14(10)24-5-9)15-26-7-12(18(31)32)16(28-15)29-3-1-2-13(29)17(30)27-8-19(21,22)23;1-3-10(2)15(18(30)27-9-19(21,22)23)28-14-4-5-24-17(29-14)13-8-26-16-12(13)6-11(20)7-25-16;;;;;;/h6-9,15H,2-5,10H2,1H3,(H,26,27)(H,29,32);4-7,9,14H,3,8H2,1-2H3,(H,25,26)(H,28,31)(H,27,29,30);4-7,13H,1-3,8H2,(H,24,25)(H,27,30)(H,31,32);4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);6*1H/t15-;9-,14-;13-;10-,15-;;;;;;/m1010....../s1.
What are the key properties of (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen?
(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen has a molecular weight of 1877.50 g/mol, XLogP of 16.49, 25 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;(2S,3S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid;ethyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-5-carboxylate;molecular hydrogen is sourced from PubChem (CID 160609542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).