4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

C33H43FN6O3 — CID 149383518

About 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide

4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 149383518) has the molecular formula C33H43FN6O3 and a molecular weight of 590.74 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• PubChem CID: 149383518
• Molecular Formula: C33H43FN6O3
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.34
• IUPAC Name: 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
• SMILES: C[C@@H]1CNCCN1C(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
• InChI: InChI=1S/C33H43FN6O3/c1-23-21-35-13-16-39(23)33(42)25-7-11-28(12-8-25)40-29-20-31(43-18-17-38-14-3-2-4-15-38)36-22-26(29)19-30(40)37-32(41)24-5-9-27(34)10-6-24/h5-6,9-10,20,22-23,25,28,35H,2-4,7-8,11-19,21H2,1H3/b37-30+/t23-,25?,28?/m1/s1
• InChIKey: YMCRLQAJWDNCRZ-AUCLNVLUSA-N
• XLogP: 4.07
• TPSA: 90.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
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 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 149383518) is 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

What is the SMILES notation for 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The canonical SMILES for 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is C[C@@H]1CNCCN1C(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.

What is the InChIKey of 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The InChIKey is YMCRLQAJWDNCRZ-AUCLNVLUSA-N. The full InChI is InChI=1S/C33H43FN6O3/c1-23-21-35-13-16-39(23)33(42)25-7-11-28(12-8-25)40-29-20-31(43-18-17-38-14-3-2-4-15-38)36-22-26(29)19-30(40)37-32(41)24-5-9-27(34)10-6-24/h5-6,9-10,20,22-23,25,28,35H,2-4,7-8,11-19,21H2,1H3/b37-30+/t23-,25?,28?/m1/s1.

What are the key properties of 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 590.74 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-[4-[(2R)-2-methylpiperazine-1-carbonyl]cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 149383518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).