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

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

4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (PubChem CID 147118467) has the molecular formula C29H36FN5O4 and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide.

Molecular Properties

Compound Name	4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
PubChem CID	147118467
Molecular Formula	C29H36FN5O4
Molecular Weight	537.64 g/mol
Exact Mass	537.28
IUPAC Name	4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
SMILES	CNC(=O)C1(O)CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
InChI	InChI=1S/C29H36FN5O4/c1-31-28(37)29(38)11-9-23(10-12-29)35-24-18-26(39-16-15-34-13-3-2-4-14-34)32-19-21(24)17-25(35)33-27(36)20-5-7-22(30)8-6-20/h5-8,18-19,23,38H,2-4,9-17H2,1H3,(H,31,37)/b33-25+
InChIKey	BNWRJXUXAUTTJZ-INKHBPHZSA-N
XLogP	3.11
TPSA	107.36 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The IUPAC name of 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide (CID 147118467) is 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)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-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide?

The canonical SMILES for 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is CNC(=O)C1(O)CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.

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

The InChIKey is BNWRJXUXAUTTJZ-INKHBPHZSA-N. The full InChI is InChI=1S/C29H36FN5O4/c1-31-28(37)29(38)11-9-23(10-12-29)35-24-18-26(39-16-15-34-13-3-2-4-14-34)32-19-21(24)17-25(35)33-27(36)20-5-7-22(30)8-6-20/h5-8,18-19,23,38H,2-4,9-17H2,1H3,(H,31,37)/b33-25+.

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

4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide has a molecular weight of 537.64 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide is sourced from PubChem (CID 147118467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).