5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

C132H135F5N28O4 — CID 157088748

About 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide

5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (PubChem CID 157088748) has the molecular formula C132H135F5N28O4 and a molecular weight of 2272.71 g/mol. Its IUPAC name is 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
• PubChem CID: 157088748
• Molecular Formula: C132H135F5N28O4
• Molecular Weight: 2272.71 g/mol
• Exact Mass: 2271.11
• IUPAC Name: 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
• SMILES: CC1C2CCC(CC2)C1Cc1cc(-c2ccc([N+](=O)[O-])o2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1ccn2-c1ccccc1.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1ccn2C(C)C.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccn(C)c12.Cn1cnc(C(=O)NC2CCCC(Nc3cc(-c4ccccc4)nc(-c4c[nH]c5ncc(F)cc45)n3)C2)c1
• InChI: InChI=1S/C29H28FN5.C28H27FN8O.C26H30FN5.C25H24FN5O3.C24H26FN5/c1-17-18-7-9-19(10-8-18)23(17)14-26-22-11-12-35(21-5-3-2-4-6-21)29(22)34-28(33-26)25-16-32-27-24(25)13-20(30)15-31-27;1-37-15-24(32-16-37)28(38)34-20-9-5-8-19(11-20)33-25-12-23(17-6-3-2-4-7-17)35-27(36-25)22-14-31-26-21(22)10-18(29)13-30-26;1-14(2)32-9-8-19-23(11-20-15(3)16-4-6-17(20)7-5-16)30-25(31-26(19)32)22-13-29-24-21(22)10-18(27)12-28-24;1-13-14-2-4-15(5-3-14)18(13)9-17-10-21(22-6-7-23(34-22)31(32)33)30-25(29-17)20-12-28-24-19(20)8-16(26)11-27-24;1-13-14-3-5-15(6-4-14)17(13)10-21-22-20(7-8-30(22)2)28-24(29-21)19-12-27-23-18(19)9-16(25)11-26-23/h2-6,11-13,15-19,23H,7-10,14H2,1H3,(H,31,32);2-4,6-7,10,12-16,19-20H,5,8-9,11H2,1H3,(H,30,31)(H,34,38)(H,33,35,36);8-10,12-17,20H,4-7,11H2,1-3H3,(H,28,29);6-8,10-15,18H,2-5,9H2,1H3,(H,27,28);7-9,11-15,17H,3-6,10H2,1-2H3,(H,26,27)
• InChIKey: AEKFLEMBNOKYBE-UHFFFAOYSA-N
• XLogP: 28.95
• TPSA: 402.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2272.71
LogP ≤ 5	28.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The IUPAC name of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide (CID 157088748) is 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide.

What is the SMILES notation for 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The canonical SMILES for 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is CC1C2CCC(CC2)C1Cc1cc(-c2ccc([N+](=O)[O-])o2)nc(-c2c[nH]c3ncc(F)cc23)n1.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1ccn2-c1ccccc1.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1ccn2C(C)C.CC1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(F)cc23)nc2ccn(C)c12.Cn1cnc(C(=O)NC2CCCC(Nc3cc(-c4ccccc4)nc(-c4c[nH]c5ncc(F)cc45)n3)C2)c1.

What is the InChIKey of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

The InChIKey is AEKFLEMBNOKYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5.C28H27FN8O.C26H30FN5.C25H24FN5O3.C24H26FN5/c1-17-18-7-9-19(10-8-18)23(17)14-26-22-11-12-35(21-5-3-2-4-6-21)29(22)34-28(33-26)25-16-32-27-24(25)13-20(30)15-31-27;1-37-15-24(32-16-37)28(38)34-20-9-5-8-19(11-20)33-25-12-23(17-6-3-2-4-7-17)35-27(36-25)22-14-31-26-21(22)10-18(29)13-30-26;1-14(2)32-9-8-19-23(11-20-15(3)16-4-6-17(20)7-5-16)30-25(31-26(19)32)22-13-29-24-21(22)10-18(27)12-28-24;1-13-14-2-4-15(5-3-14)18(13)9-17-10-21(22-6-7-23(34-22)31(32)33)30-25(29-17)20-12-28-24-19(20)8-16(26)11-27-24;1-13-14-3-5-15(6-4-14)17(13)10-21-22-20(7-8-30(22)2)28-24(29-21)19-12-27-23-18(19)9-16(25)11-26-23/h2-6,11-13,15-19,23H,7-10,14H2,1H3,(H,31,32);2-4,6-7,10,12-16,19-20H,5,8-9,11H2,1H3,(H,30,31)(H,34,38)(H,33,35,36);8-10,12-17,20H,4-7,11H2,1-3H3,(H,28,29);6-8,10-15,18H,2-5,9H2,1H3,(H,27,28);7-9,11-15,17H,3-6,10H2,1-2H3,(H,26,27).

What are the key properties of 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide?

5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide has a molecular weight of 2272.71 g/mol, XLogP of 28.95, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-3-[4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-6-(5-nitrofuran-2-yl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-phenylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-methyl-4-[(3-methyl-2-bicyclo[2.2.2]octanyl)methyl]pyrrolo[3,2-d]pyrimidine;N-[3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 157088748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).