N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide

C23H23F2N5O3 — CID 155514762

IUPACN-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OC(F)(F)O5)[nH]n3)cc2)CC1
InChIInChI=1S/C23H23F2N5O3/c1-30-10-8-17(9-11-30)26-16-5-2-14(3-6-16)22(31)27-21-13-18(28-29-21)15-4-7-19-20(12-15)33-23(24,25)32-19/h2-7,12-13,17,26H,8-11H2,1H3,(H2,27,28,29,31)
InChIKeyIBUMDLHZUCXAHU-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.16
Rot. Bonds5

About N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide

N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (PubChem CID 155514762) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
PubChem CID155514762
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC NameN-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
SMILESCN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OC(F)(F)O5)[nH]n3)cc2)CC1
InChIInChI=1S/C23H23F2N5O3/c1-30-10-8-17(9-11-30)26-16-5-2-14(3-6-16)22(31)27-21-13-18(28-29-21)15-4-7-19-20(12-15)33-23(24,25)32-19/h2-7,12-13,17,26H,8-11H2,1H3,(H2,27,28,29,31)
InChIKeyIBUMDLHZUCXAHU-UHFFFAOYSA-N
XLogP4.16
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The IUPAC name of N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide (CID 155514762) is N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide.
What is the SMILES notation for N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The canonical SMILES for N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OC(F)(F)O5)[nH]n3)cc2)CC1.
What is the InChIKey of N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
The InChIKey is IBUMDLHZUCXAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-30-10-8-17(9-11-30)26-16-5-2-14(3-6-16)22(31)27-21-13-18(28-29-21)15-4-7-19-20(12-15)33-23(24,25)32-19/h2-7,12-13,17,26H,8-11H2,1H3,(H2,27,28,29,31).
What are the key properties of N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide?
N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide has a molecular weight of 455.47 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide is sourced from PubChem (CID 155514762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).