4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C27H27F2N7O — CID 130278087

About 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278087) has the molecular formula C27H27F2N7O and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 130278087
• Molecular Formula: C27H27F2N7O
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CC3(F)CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C27H27F2N7O/c1-16-23(17(2)37-33-16)20-12-22-24(30-13-20)21(18-4-6-19(7-5-18)25-31-34-35-32-25)14-36(22)15-27(29)10-8-26(3,28)9-11-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,31,32,34,35)
• InChIKey: LMTCAGKGCDFNPW-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
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-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278087) is 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3ccc(-c4nn[nH]n4)cc3)cn(CC3(F)CCC(C)(F)CC3)c2c1.

What is the InChIKey of 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is LMTCAGKGCDFNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O/c1-16-23(17(2)37-33-16)20-12-22-24(30-13-20)21(18-4-6-19(7-5-18)25-31-34-35-32-25)14-36(22)15-27(29)10-8-26(3,28)9-11-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,31,32,34,35).

What are the key properties of 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 503.56 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1,4-difluoro-4-methylcyclohexyl)methyl]-3-[4-(2H-tetrazol-5-yl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).