4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide

C28H32FN7O2 — CID 22040868

IUPAC4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccccc3F)n4C)ccn2)CC1
InChIInChI=1S/C28H32FN7O2/c1-34-14-16-36(17-15-34)13-5-11-31-27(37)25-19-21(10-12-30-25)38-20-8-9-26-24(18-20)33-28(35(26)2)32-23-7-4-3-6-22(23)29/h3-4,6-10,12,18-19H,5,11,13-17H2,1-2H3,(H,31,37)(H,32,33)
InChIKeyQBMJIXVRPPNVIV-UHFFFAOYSA-N
MW517.61 g/mol
LogP4.01
Rot. Bonds9

About 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide

4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide (PubChem CID 22040868) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide
PubChem CID22040868
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC Name4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide
SMILESCN1CCN(CCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccccc3F)n4C)ccn2)CC1
InChIInChI=1S/C28H32FN7O2/c1-34-14-16-36(17-15-34)13-5-11-31-27(37)25-19-21(10-12-30-25)38-20-8-9-26-24(18-20)33-28(35(26)2)32-23-7-4-3-6-22(23)29/h3-4,6-10,12,18-19H,5,11,13-17H2,1-2H3,(H,31,37)(H,32,33)
InChIKeyQBMJIXVRPPNVIV-UHFFFAOYSA-N
XLogP4.01
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide (CID 22040868) is 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide is CN1CCN(CCCNC(=O)c2cc(Oc3ccc4c(c3)nc(Nc3ccccc3F)n4C)ccn2)CC1.
What is the InChIKey of 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide?
The InChIKey is QBMJIXVRPPNVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-34-14-16-36(17-15-34)13-5-11-31-27(37)25-19-21(10-12-30-25)38-20-8-9-26-24(18-20)33-28(35(26)2)32-23-7-4-3-6-22(23)29/h3-4,6-10,12,18-19H,5,11,13-17H2,1-2H3,(H,31,37)(H,32,33).
What are the key properties of 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide?
4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-2-carboxamide is sourced from PubChem (CID 22040868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).