2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide

C63H63Cl3F9N21O6 — CID 157141055

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCCCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.CCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.CNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C22H23ClF3N7O2.C21H21ClF3N7O2.C20H19ClF3N7O2/c1-2-5-27-20(34)15-8-17(33-6-3-4-16(33)21(35)30-11-22(24,25)26)32-19(31-15)14-10-29-18-13(14)7-12(23)9-28-18;1-2-26-19(33)14-7-16(32-5-3-4-15(32)20(34)29-10-21(23,24)25)31-18(30-14)13-9-28-17-12(13)6-11(22)8-27-17;1-25-18(32)13-6-15(31-4-2-3-14(31)19(33)28-9-20(22,23)24)30-17(29-13)12-8-27-16-11(12)5-10(21)7-26-16/h7-10,16H,2-6,11H2,1H3,(H,27,34)(H,28,29)(H,30,35);6-9,15H,2-5,10H2,1H3,(H,26,33)(H,27,28)(H,29,34);5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33)/t16-;15-;14-/m111/s1
InChIKeyAKEQQTGJVPKHKN-BBTIUWJZSA-N
MW1487.68 g/mol
LogP9.21
Rot. Bonds18

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 157141055) has the molecular formula C63H63Cl3F9N21O6 and a molecular weight of 1487.68 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
PubChem CID157141055
Molecular FormulaC63H63Cl3F9N21O6
Molecular Weight1487.68 g/mol
Exact Mass1485.42
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCCCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.CCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.CNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C22H23ClF3N7O2.C21H21ClF3N7O2.C20H19ClF3N7O2/c1-2-5-27-20(34)15-8-17(33-6-3-4-16(33)21(35)30-11-22(24,25)26)32-19(31-15)14-10-29-18-13(14)7-12(23)9-28-18;1-2-26-19(33)14-7-16(32-5-3-4-15(32)20(34)29-10-21(23,24)25)31-18(30-14)13-9-28-17-12(13)6-11(22)8-27-17;1-25-18(32)13-6-15(31-4-2-3-14(31)19(33)28-9-20(22,23)24)30-17(29-13)12-8-27-16-11(12)5-10(21)7-26-16/h7-10,16H,2-6,11H2,1H3,(H,27,34)(H,28,29)(H,30,35);6-9,15H,2-5,10H2,1H3,(H,26,33)(H,27,28)(H,29,34);5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33)/t16-;15-;14-/m111/s1
InChIKeyAKEQQTGJVPKHKN-BBTIUWJZSA-N
XLogP9.21
TPSA347.70 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001487.68
LogP ≤ 59.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyrazine-5,7-dione;6-(2,6-dioxopiperidin-3-yl)-3-methylpyrrolo[3,4-b]pyridine-5,7-dione;3-(4-fluoro-3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyrazin-6-yl)piperidine-2,6-dione;3-(3-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(3-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)piperidine-2,6-dione;3-(2-methyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-2,6-dione
CID 167676231
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 59422324
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 59422329
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 59422355
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclopropyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 59422418
[4-(5-chloro-3-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrrol-2-yl]-piperazin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 88000030
[3-chloro-2-(trifluoromethyl)-4-pyridinyl]-[(4R)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[3-chloro-4-(trifluoromethyl)-2-pyridinyl]-[(4R)-4-methyl-1-pyrazin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[4-chloro-5-(trifluoromethyl)-3-pyridinyl]-[(4R)-4-methyl-1-pyrazin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 90408817
5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118478022
[2-[6-[(3aS,7aR)-6-[2-[4-ethenyl-5-(methylideneamino)-1-(2,2,2-trifluoroethyl)pyrrol-2-yl]-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylimidazo[4,5-b]pyridin-6-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 129235992
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-2-[5-[6-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridine-6-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 129236564
N-[(1S,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]pyridine-2-carboxamide
CID 142462903
1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone;[(3R,4R)-4-(2-aminoethyl)-3-methylpiperidin-1-yl]-[3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]imidazo[4,5-b]pyridin-6-yl]methanone
CID 145330064

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (CID 157141055) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is CCCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.CCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.CNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is AKEQQTGJVPKHKN-BBTIUWJZSA-N. The full InChI is InChI=1S/C22H23ClF3N7O2.C21H21ClF3N7O2.C20H19ClF3N7O2/c1-2-5-27-20(34)15-8-17(33-6-3-4-16(33)21(35)30-11-22(24,25)26)32-19(31-15)14-10-29-18-13(14)7-12(23)9-28-18;1-2-26-19(33)14-7-16(32-5-3-4-15(32)20(34)29-10-21(23,24)25)31-18(30-14)13-9-28-17-12(13)6-11(22)8-27-17;1-25-18(32)13-6-15(31-4-2-3-14(31)19(33)28-9-20(22,23)24)30-17(29-13)12-8-27-16-11(12)5-10(21)7-26-16/h7-10,16H,2-6,11H2,1H3,(H,27,34)(H,28,29)(H,30,35);6-9,15H,2-5,10H2,1H3,(H,26,33)(H,27,28)(H,29,34);5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33)/t16-;15-;14-/m111/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 1487.68 g/mol, XLogP of 9.21, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-propyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 157141055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).