5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C25H24ClF3N4O3 — CID 134609426

IUPAC5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cc(C(F)(F)F)c(Cl)cn3)ccc2C)cc1C1CCOCC1
InChIInChI=1S/C25H24ClF3N4O3/c1-3-36-24-18(15-6-8-35-9-7-15)11-21(32-33-24)17-10-16(5-4-14(17)2)31-23(34)22-12-19(25(27,28)29)20(26)13-30-22/h4-5,10-13,15H,3,6-9H2,1-2H3,(H,31,34)
InChIKeyUORSDJKSEPMQEF-UHFFFAOYSA-N
MW520.94 g/mol
LogP6.06
Rot. Bonds6

About 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 134609426) has the molecular formula C25H24ClF3N4O3 and a molecular weight of 520.94 g/mol. Its IUPAC name is 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID134609426
Molecular FormulaC25H24ClF3N4O3
Molecular Weight520.94 g/mol
Exact Mass520.15
IUPAC Name5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cc(C(F)(F)F)c(Cl)cn3)ccc2C)cc1C1CCOCC1
InChIInChI=1S/C25H24ClF3N4O3/c1-3-36-24-18(15-6-8-35-9-7-15)11-21(32-33-24)17-10-16(5-4-14(17)2)31-23(34)22-12-19(25(27,28)29)20(26)13-30-22/h4-5,10-13,15H,3,6-9H2,1-2H3,(H,31,34)
InChIKeyUORSDJKSEPMQEF-UHFFFAOYSA-N
XLogP6.06
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 134609426) is 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CCOc1nnc(-c2cc(NC(=O)c3cc(C(F)(F)F)c(Cl)cn3)ccc2C)cc1C1CCOCC1.
What is the InChIKey of 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is UORSDJKSEPMQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3/c1-3-36-24-18(15-6-8-35-9-7-15)11-21(32-33-24)17-10-16(5-4-14(17)2)31-23(34)22-12-19(25(27,28)29)20(26)13-30-22/h4-5,10-13,15H,3,6-9H2,1-2H3,(H,31,34).
What are the key properties of 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 520.94 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 134609426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).