1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine

C29H33FN4O — CID 130278147

About 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine (PubChem CID 130278147) has the molecular formula C29H33FN4O and a molecular weight of 472.61 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine.

Molecular Properties

• Compound Name: 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine
• PubChem CID: 130278147
• Molecular Formula: C29H33FN4O
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.26
• IUPAC Name: 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C4(N)CC4)cc3)cn(CC3CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C29H33FN4O/c1-18-26(19(2)35-33-18)22-14-25-27(32-15-22)24(21-4-6-23(7-5-21)29(31)12-13-29)17-34(25)16-20-8-10-28(3,30)11-9-20/h4-7,14-15,17,20H,8-13,16,31H2,1-3H3
• InChIKey: NCCQWXBQIWVIFE-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 69.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine?

The IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine (CID 130278147) is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine.

What is the SMILES notation for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine?

The canonical SMILES for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine is Cc1noc(C)c1-c1cnc2c(-c3ccc(C4(N)CC4)cc3)cn(CC3CCC(C)(F)CC3)c2c1.

What is the InChIKey of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine?

The InChIKey is NCCQWXBQIWVIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O/c1-18-26(19(2)35-33-18)22-14-25-27(32-15-22)24(21-4-6-23(7-5-21)29(31)12-13-29)17-34(25)16-20-8-10-28(3,30)11-9-20/h4-7,14-15,17,20H,8-13,16,31H2,1-3H3.

What are the key properties of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine?

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine has a molecular weight of 472.61 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]cyclopropan-1-amine is sourced from PubChem (CID 130278147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).