4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C29H36F2N6O — CID 130278022

About 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278022) has the molecular formula C29H36F2N6O and a molecular weight of 522.64 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130278022
• Molecular Formula: C29H36F2N6O
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.29
• IUPAC Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CCN4CCCCC4)c3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C29H36F2N6O/c1-20-27(21(2)38-34-20)23-14-26-28(32-15-23)25(19-36(26)17-22-6-8-29(30,31)9-7-22)24-16-33-37(18-24)13-12-35-10-4-3-5-11-35/h14-16,18-19,22H,3-13,17H2,1-2H3
• InChIKey: BBBGSSMDWACBEM-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 64.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278022) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(CCN4CCCCC4)c3)cn(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is BBBGSSMDWACBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O/c1-20-27(21(2)38-34-20)23-14-26-28(32-15-23)25(19-36(26)17-22-6-8-29(30,31)9-7-22)24-16-33-37(18-24)13-12-35-10-4-3-5-11-35/h14-16,18-19,22H,3-13,17H2,1-2H3.

What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 522.64 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).