N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide

C22H18F2N6O — CID 154838311

IUPACN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide
SMILESCc1nccc(NCc2cccc(C(=O)Nc3cc(-c4cccc(F)c4F)[nH]n3)c2)n1
InChIInChI=1S/C22H18F2N6O/c1-13-25-9-8-19(27-13)26-12-14-4-2-5-15(10-14)22(31)28-20-11-18(29-30-20)16-6-3-7-17(23)21(16)24/h2-11H,12H2,1H3,(H,25,26,27)(H2,28,29,30,31)
InChIKeyFTPBHHGBIJXPBQ-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.32
Rot. Bonds6

About N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide

N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide (PubChem CID 154838311) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide
PubChem CID154838311
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC NameN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide
SMILESCc1nccc(NCc2cccc(C(=O)Nc3cc(-c4cccc(F)c4F)[nH]n3)c2)n1
InChIInChI=1S/C22H18F2N6O/c1-13-25-9-8-19(27-13)26-12-14-4-2-5-15(10-14)22(31)28-20-11-18(29-30-20)16-6-3-7-17(23)21(16)24/h2-11H,12H2,1H3,(H,25,26,27)(H2,28,29,30,31)
InChIKeyFTPBHHGBIJXPBQ-UHFFFAOYSA-N
XLogP4.32
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide?
The IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide (CID 154838311) is N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide?
The canonical SMILES for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide is Cc1nccc(NCc2cccc(C(=O)Nc3cc(-c4cccc(F)c4F)[nH]n3)c2)n1.
What is the InChIKey of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide?
The InChIKey is FTPBHHGBIJXPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c1-13-25-9-8-19(27-13)26-12-14-4-2-5-15(10-14)22(31)28-20-11-18(29-30-20)16-6-3-7-17(23)21(16)24/h2-11H,12H2,1H3,(H,25,26,27)(H2,28,29,30,31).
What are the key properties of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide?
N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide has a molecular weight of 420.42 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-3-[[(2-methylpyrimidin-4-yl)amino]methyl]benzamide is sourced from PubChem (CID 154838311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).