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

C29H29F2N5O — CID 118059564

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

4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118059564) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 118059564
• Molecular Formula: C29H29F2N5O
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(Cc4ccccc4)c3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C29H29F2N5O/c1-19-27(20(2)37-34-19)23-12-26-28(32-13-23)25(18-35(26)15-22-8-10-29(30,31)11-9-22)24-14-33-36(17-24)16-21-6-4-3-5-7-21/h3-7,12-14,17-18,22H,8-11,15-16H2,1-2H3
• InChIKey: BVPJICNSFNEAGW-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 118059564) is 4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

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

The canonical SMILES for 4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(Cc4ccccc4)c3)cn(CC3CCC(F)(F)CC3)c2c1.

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

The InChIKey is BVPJICNSFNEAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O/c1-19-27(20(2)37-34-19)23-12-26-28(32-13-23)25(18-35(26)15-22-8-10-29(30,31)11-9-22)24-14-33-36(17-24)16-21-6-4-3-5-7-21/h3-7,12-14,17-18,22H,8-11,15-16H2,1-2H3.

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

4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 501.58 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-benzylpyrazol-4-yl)-1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118059564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).