N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride

C17H15Cl2F3N4O2 — CID 69076254

IUPACN-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cn[nH]c1)c1cc(COc2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C17H13F3N4O2.2ClH/c18-17(19,20)13-3-1-2-4-15(13)26-10-11-5-6-21-14(7-11)16(25)24-12-8-22-23-9-12;;/h1-9H,10H2,(H,22,23)(H,24,25);2*1H
InChIKeyDSLNCNQUHLTHSZ-UHFFFAOYSA-N
MW435.23 g/mol
LogP4.50
Rot. Bonds5

About N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride

N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride (PubChem CID 69076254) has the molecular formula C17H15Cl2F3N4O2 and a molecular weight of 435.23 g/mol. Its IUPAC name is N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride
PubChem CID69076254
Molecular FormulaC17H15Cl2F3N4O2
Molecular Weight435.23 g/mol
Exact Mass434.05
IUPAC NameN-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cn[nH]c1)c1cc(COc2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C17H13F3N4O2.2ClH/c18-17(19,20)13-3-1-2-4-15(13)26-10-11-5-6-21-14(7-11)16(25)24-12-8-22-23-9-12;;/h1-9H,10H2,(H,22,23)(H,24,25);2*1H
InChIKeyDSLNCNQUHLTHSZ-UHFFFAOYSA-N
XLogP4.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.23
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride?
The IUPAC name of N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride (CID 69076254) is N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1cn[nH]c1)c1cc(COc2ccccc2C(F)(F)F)ccn1.
What is the InChIKey of N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride?
The InChIKey is DSLNCNQUHLTHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2.2ClH/c18-17(19,20)13-3-1-2-4-15(13)26-10-11-5-6-21-14(7-11)16(25)24-12-8-22-23-9-12;;/h1-9H,10H2,(H,22,23)(H,24,25);2*1H.
What are the key properties of N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride?
N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride has a molecular weight of 435.23 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-yl)-4-[[2-(trifluoromethyl)phenoxy]methyl]pyridine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 69076254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).