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

C26H27F2N3O5 — CID 134609529

IUPAC2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOC1(c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc(OCCO)n2)COC1
InChIInChI=1S/C26H27F2N3O5/c1-16-4-5-19(30-24(33)17-6-7-29-21(10-17)25(2,27)28)13-20(16)18-11-22(26(34-3)14-35-15-26)31-23(12-18)36-9-8-32/h4-7,10-13,32H,8-9,14-15H2,1-3H3,(H,30,33)
InChIKeySVKVSRKQDPLGFQ-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.06
Rot. Bonds9

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

2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609529) has the molecular formula C26H27F2N3O5 and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609529
Molecular FormulaC26H27F2N3O5
Molecular Weight499.51 g/mol
Exact Mass499.19
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOC1(c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc(OCCO)n2)COC1
InChIInChI=1S/C26H27F2N3O5/c1-16-4-5-19(30-24(33)17-6-7-29-21(10-17)25(2,27)28)13-20(16)18-11-22(26(34-3)14-35-15-26)31-23(12-18)36-9-8-32/h4-7,10-13,32H,8-9,14-15H2,1-3H3,(H,30,33)
InChIKeySVKVSRKQDPLGFQ-UHFFFAOYSA-N
XLogP4.06
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,1-difluoroethyl)-N-[3-[2-[4-(fluoromethyl)oxan-4-yl]-6-(2-hydroxyethoxy)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609473
N-[3-[2-(2-hydroxyethoxy)-6-[(6R)-6-methyl-3-oxabicyclo[3.1.0]hexan-1-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 167205617
N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 167353170
N-[3-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 174041438
N-[3-[2-chloro-6-(3-oxabicyclo[4.1.0]heptan-6-yl)-4-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 167353169
2-(1,1-difluoroethyl)-N-[3-[5-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-4-methylphenyl]pyridine-4-carboxamide;ethane-1,2-diol
CID 145332960
2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609586
N-[4-methyl-3-[2-morpholin-4-yl-6-[2-(oxan-2-yloxy)ethoxy]-4-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 162767272
2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609615
2-(1,1-difluoroethyl)-N-[3-[3-(1-fluoroethyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 166656575
6-[5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 168930025
N-[3-[2-(2-hydroxyethoxy)-6-(3-hydroxyoxan-4-yl)-4-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 135133415

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609529) is 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is COC1(c2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cc(OCCO)n2)COC1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is SVKVSRKQDPLGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O5/c1-16-4-5-19(30-24(33)17-6-7-29-21(10-17)25(2,27)28)13-20(16)18-11-22(26(34-3)14-35-15-26)31-23(12-18)36-9-8-32/h4-7,10-13,32H,8-9,14-15H2,1-3H3,(H,30,33).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(3-methoxyoxetan-3-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).