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

C26H27F3N4O5 — CID 135133443

IUPACN-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-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(CO)CCOCC2)c1
InChIInChI=1S/C26H27F3N4O5/c1-16-2-3-19(31-24(36)18-11-22(26(27,28)29)33-30-14-18)13-20(16)17-10-21(32-23(12-17)38-9-6-34)25(15-35)4-7-37-8-5-25/h2-3,10-14,34-35H,4-9,15H2,1H3,(H,31,36)
InChIKeyVHNYMWYNJQXKST-UHFFFAOYSA-N
MW532.52 g/mol
LogP3.53
Rot. Bonds8

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

N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 135133443) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID135133443
Molecular FormulaC26H27F3N4O5
Molecular Weight532.52 g/mol
Exact Mass532.19
IUPAC NameN-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-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(CO)CCOCC2)c1
InChIInChI=1S/C26H27F3N4O5/c1-16-2-3-19(31-24(36)18-11-22(26(27,28)29)33-30-14-18)13-20(16)17-10-21(32-23(12-17)38-9-6-34)25(15-35)4-7-37-8-5-25/h2-3,10-14,34-35H,4-9,15H2,1H3,(H,31,36)
InChIKeyVHNYMWYNJQXKST-UHFFFAOYSA-N
XLogP3.53
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.53
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-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 135133443) is N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-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(CO)CCOCC2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is VHNYMWYNJQXKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-16-2-3-19(31-24(36)18-11-22(26(27,28)29)33-30-14-18)13-20(16)17-10-21(32-23(12-17)38-9-6-34)25(15-35)4-7-37-8-5-25/h2-3,10-14,34-35H,4-9,15H2,1H3,(H,31,36).
What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-[3-[2-(2-hydroxyethoxy)-6-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 532.52 g/mol, XLogP of 3.53, 8 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-[4-(hydroxymethyl)oxan-4-yl]-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 135133443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).