(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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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

C78H88Cl4F12N24O8 — CID 159767984

IUPAC(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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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
SMILESCC1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.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.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].[H][H]
InChIInChI=1S/C21H20ClF3N6O3.C19H16ClF3N6O3.C19H18ClF3N6O.C19H20ClF3N6O.7H2/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;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;1-18(17(30)27-10-19(21,22)23)4-2-6-29(18)14-3-5-24-16(28-14)13-9-26-15-12(13)7-11(20)8-25-15;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);4-7,13H,1-3,8H2,(H,24,25)(H,27,30)(H,31,32);3,5,7-9H,2,4,6,10H2,1H3,(H,25,26)(H,27,30);4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);7*1H/t15-;13-;;10-,15-;;;;;;;/m11.0......./s1
InChIKeyNFTAKBHQWRDHGK-VEGAMHTOSA-N
MW1859.51 g/mol
LogP16.13
Rot. Bonds22

About (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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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 159767984) has the molecular formula C78H88Cl4F12N24O8 and a molecular weight of 1859.51 g/mol. Its IUPAC name is (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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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 CID159767984
Molecular FormulaC78H88Cl4F12N24O8
Molecular Weight1859.51 g/mol
Exact Mass1856.58
IUPAC Name(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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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
SMILESCC1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.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.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].[H][H]
InChIInChI=1S/C21H20ClF3N6O3.C19H16ClF3N6O3.C19H18ClF3N6O.C19H20ClF3N6O.7H2/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;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;1-18(17(30)27-10-19(21,22)23)4-2-6-29(18)14-3-5-24-16(28-14)13-9-26-15-12(13)7-11(20)8-25-15;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);4-7,13H,1-3,8H2,(H,24,25)(H,27,30)(H,31,32);3,5,7-9H,2,4,6,10H2,1H3,(H,25,26)(H,27,30);4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);7*1H/t15-;13-;;10-,15-;;;;;;;/m11.0......./s1
InChIKeyNFTAKBHQWRDHGK-VEGAMHTOSA-N
XLogP16.13
TPSA419.59 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001859.51
LogP ≤ 516.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze (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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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 159767984) is (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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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 CC1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.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.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].[H][H].
What is the InChIKey of (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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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 NFTAKBHQWRDHGK-VEGAMHTOSA-N. The full InChI is InChI=1S/C21H20ClF3N6O3.C19H16ClF3N6O3.C19H18ClF3N6O.C19H20ClF3N6O.7H2/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;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;1-18(17(30)27-10-19(21,22)23)4-2-6-29(18)14-3-5-24-16(28-14)13-9-26-15-12(13)7-11(20)8-25-15;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);4-7,13H,1-3,8H2,(H,24,25)(H,27,30)(H,31,32);3,5,7-9H,2,4,6,10H2,1H3,(H,25,26)(H,27,30);4-8,10,15H,3,9H2,1-2H3,(H,25,26)(H,27,30)(H,24,28,29);7*1H/t15-;13-;;10-,15-;;;;;;;/m11.0......./s1.
What are the key properties of (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;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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 1859.51 g/mol, XLogP of 16.13, 22 rotatable bonds, 10 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)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide;1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;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 159767984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).