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

C26H26F4N4O4 — CID 134609569

IUPACN-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CF)CCOCC2)c1
InChIInChI=1S/C26H26F4N4O4/c1-16-2-3-19(32-24(36)18-11-22(26(28,29)30)34-31-14-18)13-20(16)17-10-21(33-23(12-17)38-9-6-35)25(15-27)4-7-37-8-5-25/h2-3,10-14,35H,4-9,15H2,1H3,(H,32,36)
InChIKeyALCKIOZIGSOBTE-UHFFFAOYSA-N
MW534.51 g/mol
LogP4.51
Rot. Bonds8

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

N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 134609569) has the molecular formula C26H26F4N4O4 and a molecular weight of 534.51 g/mol. Its IUPAC name is N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID134609569
Molecular FormulaC26H26F4N4O4
Molecular Weight534.51 g/mol
Exact Mass534.19
IUPAC NameN-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CF)CCOCC2)c1
InChIInChI=1S/C26H26F4N4O4/c1-16-2-3-19(32-24(36)18-11-22(26(28,29)30)34-31-14-18)13-20(16)17-10-21(33-23(12-17)38-9-6-35)25(15-27)4-7-37-8-5-25/h2-3,10-14,35H,4-9,15H2,1H3,(H,32,36)
InChIKeyALCKIOZIGSOBTE-UHFFFAOYSA-N
XLogP4.51
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 134609569) is N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1ccc(NC(=O)c2cnnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CF)CCOCC2)c1.
What is the InChIKey of N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is ALCKIOZIGSOBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O4/c1-16-2-3-19(32-24(36)18-11-22(26(28,29)30)34-31-14-18)13-20(16)17-10-21(33-23(12-17)38-9-6-35)25(15-27)4-7-37-8-5-25/h2-3,10-14,35H,4-9,15H2,1H3,(H,32,36).
What are the key properties of N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide?
N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 534.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 134609569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).