1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone

C26H26F3N7O2 — CID 134328110

IUPAC1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C(C)=O)CC5)cn4)n[nH]c3cn2)c(OC(F)F)c1
InChIInChI=1S/C26H26F3N7O2/c1-15(37)35-5-7-36(8-6-35)17-3-4-20(31-13-17)25-18-11-21(32-14-22(18)33-34-25)24-19(27)9-16(12-30-2)10-23(24)38-26(28)29/h3-4,9-11,13-14,26,30H,5-8,12H2,1-2H3,(H,33,34)
InChIKeyJBEJHSXRGBIFKX-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.82
Rot. Bonds7

About 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 134328110) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID134328110
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C(C)=O)CC5)cn4)n[nH]c3cn2)c(OC(F)F)c1
InChIInChI=1S/C26H26F3N7O2/c1-15(37)35-5-7-36(8-6-35)17-3-4-20(31-13-17)25-18-11-21(32-14-22(18)33-34-25)24-19(27)9-16(12-30-2)10-23(24)38-26(28)29/h3-4,9-11,13-14,26,30H,5-8,12H2,1-2H3,(H,33,34)
InChIKeyJBEJHSXRGBIFKX-UHFFFAOYSA-N
XLogP3.82
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone (CID 134328110) is 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone is CNCc1cc(F)c(-c2cc3c(-c4ccc(N5CCN(C(C)=O)CC5)cn4)n[nH]c3cn2)c(OC(F)F)c1.
What is the InChIKey of 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is JBEJHSXRGBIFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-15(37)35-5-7-36(8-6-35)17-3-4-20(31-13-17)25-18-11-21(32-14-22(18)33-34-25)24-19(27)9-16(12-30-2)10-23(24)38-26(28)29/h3-4,9-11,13-14,26,30H,5-8,12H2,1-2H3,(H,33,34).
What are the key properties of 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 525.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[5-[2-(difluoromethoxy)-6-fluoro-4-(methylaminomethyl)phenyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134328110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).