N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C25H25FN6O2 — CID 134327839

IUPACN-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cccc(F)c1-c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIInChI=1S/C25H25FN6O2/c1-31-10-12-32(13-11-31)17-8-6-16(7-9-17)25(33)28-24-18-14-20(27-15-21(18)29-30-24)23-19(26)4-3-5-22(23)34-2/h3-9,14-15H,10-13H2,1-2H3,(H2,28,29,30,33)
InChIKeyOHCIJXUXFXHDSA-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.78
Rot. Bonds5

About N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 134327839) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID134327839
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC NameN-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cccc(F)c1-c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIInChI=1S/C25H25FN6O2/c1-31-10-12-32(13-11-31)17-8-6-16(7-9-17)25(33)28-24-18-14-20(27-15-21(18)29-30-24)23-19(26)4-3-5-22(23)34-2/h3-9,14-15H,10-13H2,1-2H3,(H2,28,29,30,33)
InChIKeyOHCIJXUXFXHDSA-UHFFFAOYSA-N
XLogP3.78
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 134327839) is N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COc1cccc(F)c1-c1cc2c(NC(=O)c3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1.
What is the InChIKey of N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is OHCIJXUXFXHDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-31-10-12-32(13-11-31)17-8-6-16(7-9-17)25(33)28-24-18-14-20(27-15-21(18)29-30-24)23-19(26)4-3-5-22(23)34-2/h3-9,14-15H,10-13H2,1-2H3,(H2,28,29,30,33).
What are the key properties of N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 460.51 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 134327839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).