4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid

C110H99N19O7 — CID 158642671

About 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid

4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 158642671) has the molecular formula C110H99N19O7 and a molecular weight of 1799.13 g/mol. Its IUPAC name is 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 158642671
• Molecular Formula: C110H99N19O7
• Molecular Weight: 1799.13 g/mol
• Exact Mass: 1797.80
• IUPAC Name: 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: CC(=O)Cc1ccc(-c2cn(Cc3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.CC[C@@H](c1ccccn1)n1cc(-c2ccc(C#N)cc2)c2ncc(-c3c(C)noc3C)cc21.CC[C@@H](c1ccccn1)n1cc(-c2ccc(C3(C(=O)O)CC3)cc2)c2ncc(-c3c(C)noc3C)cc21.Cc1noc(C)c1-c1cnc2c(-c3cnc(C4CC4)nc3)cn([C@@H](C)c3ccccn3)c2c1
• InChI: InChI=1S/C30H28N4O3.C27H23N5O.C27H24N4O2.C26H24N6O/c1-4-25(24-7-5-6-14-31-24)34-17-23(20-8-10-22(11-9-20)30(12-13-30)29(35)36)28-26(34)15-21(16-32-28)27-18(2)33-37-19(27)3;1-4-24(23-7-5-6-12-29-23)32-16-22(20-10-8-19(14-28)9-11-20)27-25(32)13-21(15-30-27)26-17(2)31-33-18(26)3;1-17(32)12-20-7-9-21(10-8-20)24-16-31(15-23-6-4-5-11-28-23)25-13-22(14-29-27(24)25)26-18(2)30-33-19(26)3;1-15-24(17(3)33-31-15)19-10-23-25(28-11-19)21(20-12-29-26(30-13-20)18-7-8-18)14-32(23)16(2)22-6-4-5-9-27-22/h5-11,14-17,25H,4,12-13H2,1-3H3,(H,35,36);5-13,15-16,24H,4H2,1-3H3;4-11,13-14,16H,12,15H2,1-3H3;4-6,9-14,16,18H,7-8H2,1-3H3/t25-;24-;;16-/m00.0/s1
• InChIKey: IAOVAYFFYRVOFY-UFNYCFOESA-N
• XLogP: 23.92
• TPSA: 330.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.13
LogP ≤ 5	23.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid (CID 158642671) is 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid is CC(=O)Cc1ccc(-c2cn(Cc3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.CC[C@@H](c1ccccn1)n1cc(-c2ccc(C#N)cc2)c2ncc(-c3c(C)noc3C)cc21.CC[C@@H](c1ccccn1)n1cc(-c2ccc(C3(C(=O)O)CC3)cc2)c2ncc(-c3c(C)noc3C)cc21.Cc1noc(C)c1-c1cnc2c(-c3cnc(C4CC4)nc3)cn([C@@H](C)c3ccccn3)c2c1.

What is the InChIKey of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is IAOVAYFFYRVOFY-UFNYCFOESA-N. The full InChI is InChI=1S/C30H28N4O3.C27H23N5O.C27H24N4O2.C26H24N6O/c1-4-25(24-7-5-6-14-31-24)34-17-23(20-8-10-22(11-9-20)30(12-13-30)29(35)36)28-26(34)15-21(16-32-28)27-18(2)33-37-19(27)3;1-4-24(23-7-5-6-12-29-23)32-16-22(20-10-8-19(14-28)9-11-20)27-25(32)13-21(15-30-27)26-17(2)31-33-18(26)3;1-17(32)12-20-7-9-21(10-8-20)24-16-31(15-23-6-4-5-11-28-23)25-13-22(14-29-27(24)25)26-18(2)30-33-19(26)3;1-15-24(17(3)33-31-15)19-10-23-25(28-11-19)21(20-12-29-26(30-13-20)18-7-8-18)14-32(23)16(2)22-6-4-5-9-27-22/h5-11,14-17,25H,4,12-13H2,1-3H3,(H,35,36);5-13,15-16,24H,4H2,1-3H3;4-11,13-14,16H,12,15H2,1-3H3;4-6,9-14,16,18H,7-8H2,1-3H3/t25-;24-;;16-/m00.0/s1.

What are the key properties of 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid?

4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 1799.13 g/mol, XLogP of 23.92, 23 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-cyclopropylpyrimidin-5-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzonitrile;1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158642671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).