5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide

C24H25ClFN5O — CID 134130570

IUPAC5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C24H25ClFN5O/c1-15-22(25)18(14-19(27)23(15)26)24(32)29-20-13-17(16-5-7-28-8-6-16)3-4-21(20)31-11-9-30(2)10-12-31/h3-8,13-14H,9-12,27H2,1-2H3,(H,29,32)
InChIKeyOLHOQKZOYHDOQK-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.44
Rot. Bonds4

About 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide

5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide (PubChem CID 134130570) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide
PubChem CID134130570
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide
SMILESCc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl
InChIInChI=1S/C24H25ClFN5O/c1-15-22(25)18(14-19(27)23(15)26)24(32)29-20-13-17(16-5-7-28-8-6-16)3-4-21(20)31-11-9-30(2)10-12-31/h3-8,13-14H,9-12,27H2,1-2H3,(H,29,32)
InChIKeyOLHOQKZOYHDOQK-UHFFFAOYSA-N
XLogP4.44
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide (CID 134130570) is 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide is Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide?
The InChIKey is OLHOQKZOYHDOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O/c1-15-22(25)18(14-19(27)23(15)26)24(32)29-20-13-17(16-5-7-28-8-6-16)3-4-21(20)31-11-9-30(2)10-12-31/h3-8,13-14H,9-12,27H2,1-2H3,(H,29,32).
What are the key properties of 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide?
5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide has a molecular weight of 453.95 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide is sourced from PubChem (CID 134130570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).