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

C34H46FN5O4 — CID 147532810

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

3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 147532810) has the molecular formula C34H46FN5O4 and a molecular weight of 607.77 g/mol. Its IUPAC name is 3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• PubChem CID: 147532810
• Molecular Formula: C34H46FN5O4
• Molecular Weight: 607.77 g/mol
• Exact Mass: 607.35
• IUPAC Name: 3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• SMILES: CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc32)CC1
• InChI: InChI=1S/C34H46FN5O4/c1-22(2)37-32(41)23-8-10-28(11-9-23)40-29-20-31(44-17-16-39-14-12-26(13-15-39)34(3,4)43)36-21-25(29)19-30(40)38-33(42)24-6-5-7-27(35)18-24/h5-7,18,20-23,26,28,43H,8-17,19H2,1-4H3,(H,37,41)/b38-30+
• InChIKey: FNJPFNULDAYKHU-BIXQXLNPSA-N
• XLogP: 4.77
• TPSA: 107.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 147532810) is 3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

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

The canonical SMILES for 3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3cnc(OCCN4CCC(C(C)(C)O)CC4)cc32)CC1.

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

The InChIKey is FNJPFNULDAYKHU-BIXQXLNPSA-N. The full InChI is InChI=1S/C34H46FN5O4/c1-22(2)37-32(41)23-8-10-28(11-9-23)40-29-20-31(44-17-16-39-14-12-26(13-15-39)34(3,4)43)36-21-25(29)19-30(40)38-33(42)24-6-5-7-27(35)18-24/h5-7,18,20-23,26,28,43H,8-17,19H2,1-4H3,(H,37,41)/b38-30+.

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

3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 607.77 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 147532810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).