4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen

About 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen (PubChem CID 160789067) has the molecular formula C32H39FN8O2 and a molecular weight of 586.72 g/mol. Its IUPAC name is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name	4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen
PubChem CID	160789067
Molecular Formula	C32H39FN8O2
Molecular Weight	586.72 g/mol
Exact Mass	586.32
IUPAC Name	4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen
SMILES	Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCNCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1.[H][H].[H][H].[H][H]
InChI	InChI=1S/C32H33FN8O2.3H2/c1-21-3-4-23(18-26(21)22-7-9-36-30(33)17-22)38-32-39-27-19-24(5-6-29(27)40(32)2)43-25-8-10-35-28(20-25)31(42)37-13-16-41-14-11-34-12-15-41;;;/h3-10,17-20,34H,11-16H2,1-2H3,(H,37,42)(H,38,39);3*1H
InChIKey	SBPHPDAYYNJCQX-UHFFFAOYSA-N
XLogP	5.39
TPSA	109.23 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.72
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen?

The IUPAC name of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen (CID 160789067) is 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen is Cc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCNCC5)c4)ccc3n2C)cc1-c1ccnc(F)c1.[H][H].[H][H].[H][H].

What is the InChIKey of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen?

The InChIKey is SBPHPDAYYNJCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O2.3H2/c1-21-3-4-23(18-26(21)22-7-9-36-30(33)17-22)38-32-39-27-19-24(5-6-29(27)40(32)2)43-25-8-10-35-28(20-25)31(42)37-13-16-41-14-11-34-12-15-41;;;/h3-10,17-20,34H,11-16H2,1-2H3,(H,37,42)(H,38,39);3*1H.

What are the key properties of 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen?

4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen has a molecular weight of 586.72 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(2-fluoro-4-pyridinyl)-4-methylanilino]-1-methylbenzimidazol-5-yl]oxy-N-(2-piperazin-1-ylethyl)pyridine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 160789067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).