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

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

4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide (PubChem CID 159545735) has the molecular formula C32H39F4N5O3 and a molecular weight of 617.69 g/mol. Its IUPAC name is 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide
PubChem CID	159545735
Molecular Formula	C32H39F4N5O3
Molecular Weight	617.69 g/mol
Exact Mass	617.30
IUPAC Name	4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide
SMILES	CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)c(C(F)(F)F)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1
InChI	InChI=1S/C32H39F4N5O3/c1-20(2)38-30(42)21-6-9-24(10-7-21)41-27-18-29(44-15-14-40-12-4-3-5-13-40)37-19-23(27)17-28(41)39-31(43)22-8-11-26(33)25(16-22)32(34,35)36/h8,11,16,18-21,24H,3-7,9-10,12-15,17H2,1-2H3,(H,38,42)/b39-28+
InChIKey	METUPYUHWVYKBS-MULCNKJOSA-N
XLogP	5.79
TPSA	87.13 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide (CID 159545735) is 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide is CC(C)NC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)c(C(F)(F)F)c3)Cc3cnc(OCCN4CCCCC4)cc32)CC1.

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

The InChIKey is METUPYUHWVYKBS-MULCNKJOSA-N. The full InChI is InChI=1S/C32H39F4N5O3/c1-20(2)38-30(42)21-6-9-24(10-7-21)41-27-18-29(44-15-14-40-12-4-3-5-13-40)37-19-23(27)17-28(41)39-31(43)22-8-11-26(33)25(16-22)32(34,35)36/h8,11,16,18-21,24H,3-7,9-10,12-15,17H2,1-2H3,(H,38,42)/b39-28+.

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

4-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide has a molecular weight of 617.69 g/mol, XLogP of 5.79, 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-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159545735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).