N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine

C20H21FN6O — CID 134327977

IUPACN-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c1OC
InChIInChI=1S/C20H21FN6O/c1-4-22-8-12-5-6-15(21)18(20(12)28-3)16-7-14-17(10-23-16)25-26-19(14)13-9-24-27(2)11-13/h5-7,9-11,22H,4,8H2,1-3H3,(H,25,26)
InChIKeyLRWPMISDMFRYIS-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.28
Rot. Bonds6

About N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine

N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine (PubChem CID 134327977) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine
PubChem CID134327977
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC NameN-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c1OC
InChIInChI=1S/C20H21FN6O/c1-4-22-8-12-5-6-15(21)18(20(12)28-3)16-7-14-17(10-23-16)25-26-19(14)13-9-24-27(2)11-13/h5-7,9-11,22H,4,8H2,1-3H3,(H,25,26)
InChIKeyLRWPMISDMFRYIS-UHFFFAOYSA-N
XLogP3.28
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine (CID 134327977) is N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine is CCNCc1ccc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c1OC.
What is the InChIKey of N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine?
The InChIKey is LRWPMISDMFRYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-4-22-8-12-5-6-15(21)18(20(12)28-3)16-7-14-17(10-23-16)25-26-19(14)13-9-24-27(2)11-13/h5-7,9-11,22H,4,8H2,1-3H3,(H,25,26).
What are the key properties of N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine?
N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine has a molecular weight of 380.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-methoxy-3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 134327977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).