1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine

C19H16F4N6 — CID 134327878

IUPAC1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N6/c1-24-6-10-3-13(19(21,22)23)17(14(20)4-10)15-5-12-16(8-25-15)27-28-18(12)11-7-26-29(2)9-11/h3-5,7-9,24H,6H2,1-2H3,(H,27,28)
InChIKeyWECCALUSSAUMLJ-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.90
Rot. Bonds4

About 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine

1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine (PubChem CID 134327878) has the molecular formula C19H16F4N6 and a molecular weight of 404.37 g/mol. Its IUPAC name is 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
PubChem CID134327878
Molecular FormulaC19H16F4N6
Molecular Weight404.37 g/mol
Exact Mass404.14
IUPAC Name1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(C(F)(F)F)c1
InChIInChI=1S/C19H16F4N6/c1-24-6-10-3-13(19(21,22)23)17(14(20)4-10)15-5-12-16(8-25-15)27-28-18(12)11-7-26-29(2)9-11/h3-5,7-9,24H,6H2,1-2H3,(H,27,28)
InChIKeyWECCALUSSAUMLJ-UHFFFAOYSA-N
XLogP3.90
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine (CID 134327878) is 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine is CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine?
The InChIKey is WECCALUSSAUMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6/c1-24-6-10-3-13(19(21,22)23)17(14(20)4-10)15-5-12-16(8-25-15)27-28-18(12)11-7-26-29(2)9-11/h3-5,7-9,24H,6H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine?
1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine has a molecular weight of 404.37 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 134327878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).