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

C25H25F3N4O5 — CID 135133628

IUPACN-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2CCOCC2O)c1
InChIInChI=1S/C25H25F3N4O5/c1-14-2-3-17(30-24(35)16-9-22(25(26,27)28)32-29-12-16)11-19(14)15-8-20(18-4-6-36-13-21(18)34)31-23(10-15)37-7-5-33/h2-3,8-12,18,21,33-34H,4-7,13H2,1H3,(H,30,35)
InChIKeySHXLXFOCOAMUAT-UHFFFAOYSA-N
MW518.49 g/mol
LogP3.35
Rot. Bonds7

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

N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 135133628) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID135133628
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2CCOCC2O)c1
InChIInChI=1S/C25H25F3N4O5/c1-14-2-3-17(30-24(35)16-9-22(25(26,27)28)32-29-12-16)11-19(14)15-8-20(18-4-6-36-13-21(18)34)31-23(10-15)37-7-5-33/h2-3,8-12,18,21,33-34H,4-7,13H2,1H3,(H,30,35)
InChIKeySHXLXFOCOAMUAT-UHFFFAOYSA-N
XLogP3.35
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 135133628) is N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-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(C2CCOCC2O)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is SHXLXFOCOAMUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-14-2-3-17(30-24(35)16-9-22(25(26,27)28)32-29-12-16)11-19(14)15-8-20(18-4-6-36-13-21(18)34)31-23(10-15)37-7-5-33/h2-3,8-12,18,21,33-34H,4-7,13H2,1H3,(H,30,35).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 518.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 135133628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).