3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile

C46H43F6N11O2 — CID 130279030

About 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile

3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile (PubChem CID 130279030) has the molecular formula C46H43F6N11O2 and a molecular weight of 895.91 g/mol. Its IUPAC name is 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile
• PubChem CID: 130279030
• Molecular Formula: C46H43F6N11O2
• Molecular Weight: 895.91 g/mol
• Exact Mass: 895.35
• IUPAC Name: 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(F)(F)C(Cn4cc(-c5cn(C(CC#N)C6CC6)c6cc(-c7c(C)noc7C)cnc56)cn4)C3)c2c1
• InChI: InChI=1S/C46H43F6N11O2/c1-25-40(27(3)64-58-25)30-11-38-42(54-14-30)35(33-17-57-62(19-33)24-46(50,51)52)21-60(38)23-44(47)8-9-45(48,49)34(13-44)20-61-18-32(16-56-61)36-22-63(37(7-10-53)29-5-6-29)39-12-31(15-55-43(36)39)41-26(2)59-65-28(41)4/h11-12,14-19,21-22,29,34,37H,5-9,13,20,23-24H2,1-4H3
• InChIKey: PUIAPXZPYFQTJE-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 147.13 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.91
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile?

The IUPAC name of 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile (CID 130279030) is 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile.

What is the SMILES notation for 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile?

The canonical SMILES for 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile is Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(F)(F)F)c3)cn(CC3(F)CCC(F)(F)C(Cn4cc(-c5cn(C(CC#N)C6CC6)c6cc(-c7c(C)noc7C)cnc56)cn4)C3)c2c1.

What is the InChIKey of 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile?

The InChIKey is PUIAPXZPYFQTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H43F6N11O2/c1-25-40(27(3)64-58-25)30-11-38-42(54-14-30)35(33-17-57-62(19-33)24-46(50,51)52)21-60(38)23-44(47)8-9-45(48,49)34(13-44)20-61-18-32(16-56-61)36-22-63(37(7-10-53)29-5-6-29)39-12-31(15-55-43(36)39)41-26(2)59-65-28(41)4/h11-12,14-19,21-22,29,34,37H,5-9,13,20,23-24H2,1-4H3.

What are the key properties of 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile?

3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile has a molecular weight of 895.91 g/mol, XLogP of 10.93, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-[[5-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2,2,5-trifluorocyclohexyl]methyl]pyrazol-4-yl]pyrrolo[3,2-b]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 130279030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).