N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

C26H27F3N4O4 — CID 134609559

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1
InChIInChI=1S/C26H27F3N4O4/c1-16-3-4-19(31-24(35)18-12-22(26(27,28)29)33-30-15-18)14-20(16)17-11-21(25(2)5-8-36-9-6-25)32-23(13-17)37-10-7-34/h3-4,11-15,34H,5-10H2,1-2H3,(H,31,35)
InChIKeyDBNCHPWCAHXMNS-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.56
Rot. Bonds7

About N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide

N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 134609559) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID134609559
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1
InChIInChI=1S/C26H27F3N4O4/c1-16-3-4-19(31-24(35)18-12-22(26(27,28)29)33-30-15-18)14-20(16)17-11-21(25(2)5-8-36-9-6-25)32-23(13-17)37-10-7-34/h3-4,11-15,34H,5-10H2,1-2H3,(H,31,35)
InChIKeyDBNCHPWCAHXMNS-UHFFFAOYSA-N
XLogP4.56
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 134609559) is N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is DBNCHPWCAHXMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-16-3-4-19(31-24(35)18-12-22(26(27,28)29)33-30-15-18)14-20(16)17-11-21(25(2)5-8-36-9-6-25)32-23(13-17)37-10-7-34/h3-4,11-15,34H,5-10H2,1-2H3,(H,31,35).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 134609559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).