1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea

C27H30F2N6O2 — CID 118060083

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

1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea (PubChem CID 118060083) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea
• PubChem CID: 118060083
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: 1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1
• InChI: InChI=1S/C27H30F2N6O2/c1-4-30-26(36)33-23-6-5-19(12-31-23)21-15-35(14-18-7-9-27(28,29)10-8-18)22-11-20(13-32-25(21)22)24-16(2)34-37-17(24)3/h5-6,11-13,15,18H,4,7-10,14H2,1-3H3,(H2,30,31,33,36)
• InChIKey: ZBSJYCISZDDMQM-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 97.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
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 1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea?

The IUPAC name of 1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea (CID 118060083) is 1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea.

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

The canonical SMILES for 1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1.

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

The InChIKey is ZBSJYCISZDDMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-4-30-26(36)33-23-6-5-19(12-31-23)21-15-35(14-18-7-9-27(28,29)10-8-18)22-11-20(13-32-25(21)22)24-16(2)34-37-17(24)3/h5-6,11-13,15,18H,4,7-10,14H2,1-3H3,(H2,30,31,33,36).

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

1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea has a molecular weight of 508.57 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-pyridinyl]-3-ethylurea is sourced from PubChem (CID 118060083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).