4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

C27H33FN4O4 — CID 159891757

About 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 159891757) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• PubChem CID: 159891757
• Molecular Formula: C27H33FN4O4
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.25
• IUPAC Name: 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• SMILES: COCCOc1cc2c(cn1)C/C(=N\C(=O)c1ccc(F)cc1)N2C1CCC(C(=O)NC(C)C)CC1
• InChI: InChI=1S/C27H33FN4O4/c1-17(2)30-26(33)19-6-10-22(11-7-19)32-23-15-25(36-13-12-35-3)29-16-20(23)14-24(32)31-27(34)18-4-8-21(28)9-5-18/h4-5,8-9,15-17,19,22H,6-7,10-14H2,1-3H3,(H,30,33)/b31-24+
• InChIKey: NUVMORAKBAYSLH-QFMPWRQOSA-N
• XLogP: 3.93
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 159891757) is 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

What is the SMILES notation for 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The canonical SMILES for 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is COCCOc1cc2c(cn1)C/C(=N\C(=O)c1ccc(F)cc1)N2C1CCC(C(=O)NC(C)C)CC1.

What is the InChIKey of 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The InChIKey is NUVMORAKBAYSLH-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-17(2)30-26(33)19-6-10-22(11-7-19)32-23-15-25(36-13-12-35-3)29-16-20(23)14-24(32)31-27(34)18-4-8-21(28)9-5-18/h4-5,8-9,15-17,19,22H,6-7,10-14H2,1-3H3,(H,30,33)/b31-24+.

What are the key properties of 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 496.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 159891757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).