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

C20H19F3N6 — CID 134327683

IUPACN-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c1C(F)(F)F
InChIInChI=1S/C20H19F3N6/c1-3-24-8-12-5-4-6-14(18(12)20(21,22)23)16-7-15-17(10-25-16)27-28-19(15)13-9-26-29(2)11-13/h4-7,9-11,24H,3,8H2,1-2H3,(H,27,28)
InChIKeyBDJRTPMRPRSVDU-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.15
Rot. Bonds5

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

N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 134327683) has the molecular formula C20H19F3N6 and a molecular weight of 400.41 g/mol. Its IUPAC name is N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID134327683
Molecular FormulaC20H19F3N6
Molecular Weight400.41 g/mol
Exact Mass400.16
IUPAC NameN-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c1C(F)(F)F
InChIInChI=1S/C20H19F3N6/c1-3-24-8-12-5-4-6-14(18(12)20(21,22)23)16-7-15-17(10-25-16)27-28-19(15)13-9-26-29(2)11-13/h4-7,9-11,24H,3,8H2,1-2H3,(H,27,28)
InChIKeyBDJRTPMRPRSVDU-UHFFFAOYSA-N
XLogP4.15
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine (CID 134327683) is N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine is CCNCc1cccc(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c1C(F)(F)F.
What is the InChIKey of N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is BDJRTPMRPRSVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6/c1-3-24-8-12-5-4-6-14(18(12)20(21,22)23)16-7-15-17(10-25-16)27-28-19(15)13-9-26-29(2)11-13/h4-7,9-11,24H,3,8H2,1-2H3,(H,27,28).
What are the key properties of N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine?
N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 400.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 134327683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).