5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C90H75ClF10N26O6 — CID 158602163

About 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158602163) has the molecular formula C90H75ClF10N26O6 and a molecular weight of 1842.20 g/mol. Its IUPAC name is 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 158602163
• Molecular Formula: C90H75ClF10N26O6
• Molecular Weight: 1842.20 g/mol
• Exact Mass: 1840.59
• IUPAC Name: 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CNC(=O)c1cnc2[nH]cc(-c3ncc(F)c(N[C@@H](C)c4ccc(F)cc4)n3)c2c1.COC(=O)c1cnc2[nH]cc(-c3ncc(F)c(N[C@@H](C)c4ccc(F)cc4)n3)c2c1.COc1cnc2[nH]cc(-c3ncc(F)c(N[C@@H](C)C(=O)NCC(F)(F)F)n3)c2c1.C[C@H](Nc1nc(-c2c[nH]c3ncc(CO)cc23)ncc1F)c1ccc(F)cc1.Clc1cnc2[nH]cc(-c3ncccn3)c2c1
• InChI: InChI=1S/C21H18F2N6O.C21H17F2N5O2.C20H17F2N5O.C17H16F4N6O2.C11H7ClN4/c1-11(12-3-5-14(22)6-4-12)28-20-17(23)10-27-19(29-20)16-9-26-18-15(16)7-13(8-25-18)21(30)24-2;1-11(12-3-5-14(22)6-4-12)27-20-17(23)10-26-19(28-20)16-9-25-18-15(16)7-13(8-24-18)21(29)30-2;1-11(13-2-4-14(21)5-3-13)26-20-17(22)9-25-19(27-20)16-8-24-18-15(16)6-12(10-28)7-23-18;1-8(16(28)25-7-17(19,20)21)26-15-12(18)6-24-14(27-15)11-5-23-13-10(11)3-9(29-2)4-22-13;12-7-4-8-9(6-16-10(8)15-5-7)11-13-2-1-3-14-11/h3-11H,1-2H3,(H,24,30)(H,25,26)(H,27,28,29);3-11H,1-2H3,(H,24,25)(H,26,27,28);2-9,11,28H,10H2,1H3,(H,23,24)(H,25,26,27);3-6,8H,7H2,1-2H3,(H,22,23)(H,25,28)(H,24,26,27);1-6H,(H,15,16)/t3*11-;8-;/m0000./s1
• InChIKey: HVTRHFDKNGOCOL-MZBPCCSASA-N
• XLogP: 17.37
• TPSA: 434.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.20
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158602163) is 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CNC(=O)c1cnc2[nH]cc(-c3ncc(F)c(N[C@@H](C)c4ccc(F)cc4)n3)c2c1.COC(=O)c1cnc2[nH]cc(-c3ncc(F)c(N[C@@H](C)c4ccc(F)cc4)n3)c2c1.COc1cnc2[nH]cc(-c3ncc(F)c(N[C@@H](C)C(=O)NCC(F)(F)F)n3)c2c1.C[C@H](Nc1nc(-c2c[nH]c3ncc(CO)cc23)ncc1F)c1ccc(F)cc1.Clc1cnc2[nH]cc(-c3ncccn3)c2c1.

What is the InChIKey of 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is HVTRHFDKNGOCOL-MZBPCCSASA-N. The full InChI is InChI=1S/C21H18F2N6O.C21H17F2N5O2.C20H17F2N5O.C17H16F4N6O2.C11H7ClN4/c1-11(12-3-5-14(22)6-4-12)28-20-17(23)10-27-19(29-20)16-9-26-18-15(16)7-13(8-25-18)21(30)24-2;1-11(12-3-5-14(22)6-4-12)27-20-17(23)10-26-19(28-20)16-9-25-18-15(16)7-13(8-24-18)21(29)30-2;1-11(13-2-4-14(21)5-3-13)26-20-17(22)9-25-19(27-20)16-8-24-18-15(16)6-12(10-28)7-23-18;1-8(16(28)25-7-17(19,20)21)26-15-12(18)6-24-14(27-15)11-5-23-13-10(11)3-9(29-2)4-22-13;12-7-4-8-9(6-16-10(8)15-5-7)11-13-2-1-3-14-11/h3-11H,1-2H3,(H,24,30)(H,25,26)(H,27,28,29);3-11H,1-2H3,(H,24,25)(H,26,27,28);2-9,11,28H,10H2,1H3,(H,23,24)(H,25,26,27);3-6,8H,7H2,1-2H3,(H,22,23)(H,25,28)(H,24,26,27);1-6H,(H,15,16)/t3*11-;8-;/m0000./s1.

What are the key properties of 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1842.20 g/mol, XLogP of 17.37, 22 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-pyrimidin-2-yl-1H-pyrrolo[2,3-b]pyridine;3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;[3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]methanol;(2S)-2-[[5-fluoro-2-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;methyl 3-[5-fluoro-4-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).