N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide

C25H29ClFN5O2 — CID 156902301

IUPACN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCCN4CCN(C)CC4)cc3)cc2F)c(C)c1Cl
InChIInChI=1S/C25H29ClFN5O2/c1-17-24(26)18(2)32(29-17)23-9-6-20(16-22(23)27)28-25(33)19-4-7-21(8-5-19)34-15-14-31-12-10-30(3)11-13-31/h4-9,16H,10-15H2,1-3H3,(H,28,33)
InChIKeyAHVSURQZSYHXLL-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.16
Rot. Bonds7

About N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide

N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide (PubChem CID 156902301) has the molecular formula C25H29ClFN5O2 and a molecular weight of 485.99 g/mol. Its IUPAC name is N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
PubChem CID156902301
Molecular FormulaC25H29ClFN5O2
Molecular Weight485.99 g/mol
Exact Mass485.20
IUPAC NameN-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCCN4CCN(C)CC4)cc3)cc2F)c(C)c1Cl
InChIInChI=1S/C25H29ClFN5O2/c1-17-24(26)18(2)32(29-17)23-9-6-20(16-22(23)27)28-25(33)19-4-7-21(8-5-19)34-15-14-31-12-10-30(3)11-13-31/h4-9,16H,10-15H2,1-3H3,(H,28,33)
InChIKeyAHVSURQZSYHXLL-UHFFFAOYSA-N
XLogP4.16
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide?
The IUPAC name of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide (CID 156902301) is N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide.
What is the SMILES notation for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide?
The canonical SMILES for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide is Cc1nn(-c2ccc(NC(=O)c3ccc(OCCN4CCN(C)CC4)cc3)cc2F)c(C)c1Cl.
What is the InChIKey of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide?
The InChIKey is AHVSURQZSYHXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O2/c1-17-24(26)18(2)32(29-17)23-9-6-20(16-22(23)27)28-25(33)19-4-7-21(8-5-19)34-15-14-31-12-10-30(3)11-13-31/h4-9,16H,10-15H2,1-3H3,(H,28,33).
What are the key properties of N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide?
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide has a molecular weight of 485.99 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide is sourced from PubChem (CID 156902301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).