2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C26H26F3N3O4 — CID 134609437

IUPAC2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CF)COC2)c1
InChIInChI=1S/C26H26F3N3O4/c1-16-3-4-19(31-24(34)17-5-6-30-21(9-17)25(2,28)29)12-20(16)18-10-22(26(13-27)14-35-15-26)32-23(11-18)36-8-7-33/h3-6,9-12,33H,7-8,13-15H2,1-2H3,(H,31,34)
InChIKeyTZSDYUDZOVMBIV-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.42
Rot. Bonds9

About 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609437) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609437
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CF)COC2)c1
InChIInChI=1S/C26H26F3N3O4/c1-16-3-4-19(31-24(34)17-5-6-30-21(9-17)25(2,28)29)12-20(16)18-10-22(26(13-27)14-35-15-26)32-23(11-18)36-8-7-33/h3-6,9-12,33H,7-8,13-15H2,1-2H3,(H,31,34)
InChIKeyTZSDYUDZOVMBIV-UHFFFAOYSA-N
XLogP4.42
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609437) is 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(CF)COC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is TZSDYUDZOVMBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-16-3-4-19(31-24(34)17-5-6-30-21(9-17)25(2,28)29)12-20(16)18-10-22(26(13-27)14-35-15-26)32-23(11-18)36-8-7-33/h3-6,9-12,33H,7-8,13-15H2,1-2H3,(H,31,34).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[2-[3-(fluoromethyl)oxetan-3-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).