(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C79H75Cl4F15N24O7 — CID 157475759

About (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 157475759) has the molecular formula C79H75Cl4F15N24O7 and a molecular weight of 1899.41 g/mol. Its IUPAC name is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 157475759
• Molecular Formula: C79H75Cl4F15N24O7
• Molecular Weight: 1899.41 g/mol
• Exact Mass: 1896.48
• IUPAC Name: (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• SMILES: C=CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC[C@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H19ClF4N6O2.C20H19ClF4N6O2.C20H20ClF3N6O2.C18H17ClF4N6O/c1-2-3-34-12-5-16(20(33)30-10-21(24,25)26)32(9-12)19-15(23)8-29-18(31-19)14-7-28-17-13(14)4-11(22)6-27-17;1-2-33-11-4-15(19(32)29-9-20(23,24)25)31(8-11)18-14(22)7-28-17(30-18)13-6-27-16-12(13)3-10(21)5-26-16;1-2-32-12-6-15(19(31)28-10-20(22,23)24)30(9-12)16-3-4-25-18(29-16)14-8-27-17-13(14)5-11(21)7-26-17;1-3-17(2,16(30)27-8-18(21,22)23)29-15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13/h2,4,6-8,12,16H,1,3,5,9-10H2,(H,27,28)(H,30,33);3,5-7,11,15H,2,4,8-9H2,1H3,(H,26,27)(H,29,32);3-5,7-8,12,15H,2,6,9-10H2,1H3,(H,26,27)(H,28,31);4-7H,3,8H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29)/t12?,16-;11?,15-;12?,15-;17-/m0000/s1
• InChIKey: BVOOBAZDBNAQPN-FQAFTEGQSA-N
• XLogP: 14.52
• TPSA: 383.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1899.41
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 157475759) is (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is C=CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.CCOC1C[C@@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC[C@](C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The InChIKey is BVOOBAZDBNAQPN-FQAFTEGQSA-N. The full InChI is InChI=1S/C21H19ClF4N6O2.C20H19ClF4N6O2.C20H20ClF3N6O2.C18H17ClF4N6O/c1-2-3-34-12-5-16(20(33)30-10-21(24,25)26)32(9-12)19-15(23)8-29-18(31-19)14-7-28-17-13(14)4-11(22)6-27-17;1-2-33-11-4-15(19(32)29-9-20(23,24)25)31(8-11)18-14(22)7-28-17(30-18)13-6-27-16-12(13)3-10(21)5-26-16;1-2-32-12-6-15(19(31)28-10-20(22,23)24)30(9-12)16-3-4-25-18(29-16)14-8-27-17-13(14)5-11(21)7-26-17;1-3-17(2,16(30)27-8-18(21,22)23)29-15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13/h2,4,6-8,12,16H,1,3,5,9-10H2,(H,27,28)(H,30,33);3,5-7,11,15H,2,4,8-9H2,1H3,(H,26,27)(H,29,32);3-5,7-8,12,15H,2,6,9-10H2,1H3,(H,26,27)(H,28,31);4-7H,3,8H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29)/t12?,16-;11?,15-;12?,15-;17-/m0000/s1.

What are the key properties of (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 1899.41 g/mol, XLogP of 14.52, 25 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-prop-2-enoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157475759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).