(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate

C75H65Cl4F13N24O8 — CID 158287706

About (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate

(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 158287706) has the molecular formula C75H65Cl4F13N24O8 and a molecular weight of 1819.29 g/mol. Its IUPAC name is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
• PubChem CID: 158287706
• Molecular Formula: C75H65Cl4F13N24O8
• Molecular Weight: 1819.29 g/mol
• Exact Mass: 1816.40
• IUPAC Name: (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate
• SMILES: COC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.C[C@@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@@H]1CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
• InChI: InChI=1S/C20H18ClF3N6O3.C19H17ClF4N6O.C19H16ClF3N6O3.C17H14ClF3N6O/c1-33-19(32)13-6-15(30-4-2-3-14(30)18(31)27-9-20(22,23)24)29-17(28-13)12-8-26-16-11(12)5-10(21)7-25-16;1-18(17(31)28-9-19(22,23)24)3-2-4-30(18)16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14;20-9-4-10-11(7-25-15(10)24-6-9)16-27-12(18(31)32)5-14(28-16)29-3-1-2-13(29)17(30)26-8-19(21,22)23;18-9-5-10-11(7-24-14(10)23-6-9)15-22-3-1-13(26-15)27-4-2-12(27)16(28)25-8-17(19,20)21/h5-8,14H,2-4,9H2,1H3,(H,25,26)(H,27,31);5-8H,2-4,9H2,1H3,(H,25,26)(H,28,31);4-7,13H,1-3,8H2,(H,24,25)(H,26,30)(H,31,32);1,3,5-7,12H,2,4,8H2,(H,23,24)(H,25,28)/t14-;18-;13-;12-/m1010/s1
• InChIKey: GKZFQQQMPRPATR-YUADOPOCSA-N
• XLogP: 12.91
• TPSA: 410.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1819.29
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?

The IUPAC name of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate (CID 158287706) is (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate.

What is the SMILES notation for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?

The canonical SMILES for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.C[C@@]1(C(=O)NCC(F)(F)F)CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@@H]1CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.O=C(O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.

What is the InChIKey of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?

The InChIKey is GKZFQQQMPRPATR-YUADOPOCSA-N. The full InChI is InChI=1S/C20H18ClF3N6O3.C19H17ClF4N6O.C19H16ClF3N6O3.C17H14ClF3N6O/c1-33-19(32)13-6-15(30-4-2-3-14(30)18(31)27-9-20(22,23)24)29-17(28-13)12-8-26-16-11(12)5-10(21)7-25-16;1-18(17(31)28-9-19(22,23)24)3-2-4-30(18)16-13(21)8-27-15(29-16)12-7-26-14-11(12)5-10(20)6-25-14;20-9-4-10-11(7-25-15(10)24-6-9)16-27-12(18(31)32)5-14(28-16)29-3-1-2-13(29)17(30)26-8-19(21,22)23;18-9-5-10-11(7-24-14(10)23-6-9)15-22-3-1-13(26-15)27-4-2-12(27)16(28)25-8-17(19,20)21/h5-8,14H,2-4,9H2,1H3,(H,25,26)(H,27,31);5-8H,2-4,9H2,1H3,(H,25,26)(H,28,31);4-7,13H,1-3,8H2,(H,24,25)(H,26,30)(H,31,32);1,3,5-7,12H,2,4,8H2,(H,23,24)(H,25,28)/t14-;18-;13-;12-/m1010/s1.

What are the key properties of (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate?

(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 1819.29 g/mol, XLogP of 12.91, 18 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)azetidine-2-carboxamide;2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylic acid;methyl 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 158287706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).