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

C28H31F2N3O4 — CID 134609463

IUPAC2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1
InChIInChI=1S/C28H31F2N3O4/c1-18-4-5-21(32-26(35)19-6-9-31-24(14-19)28(3,29)30)17-22(18)20-15-23(27(2)7-11-36-12-8-27)33-25(16-20)37-13-10-34/h4-6,9,14-17,34H,7-8,10-13H2,1-3H3,(H,32,35)
InChIKeyWDSNOUKCIYVWCG-UHFFFAOYSA-N
MW511.57 g/mol
LogP5.26
Rot. Bonds8

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

2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609463) has the molecular formula C28H31F2N3O4 and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609463
Molecular FormulaC28H31F2N3O4
Molecular Weight511.57 g/mol
Exact Mass511.23
IUPAC Name2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1
InChIInChI=1S/C28H31F2N3O4/c1-18-4-5-21(32-26(35)19-6-9-31-24(14-19)28(3,29)30)17-22(18)20-15-23(27(2)7-11-36-12-8-27)33-25(16-20)37-13-10-34/h4-6,9,14-17,34H,7-8,10-13H2,1-3H3,(H,32,35)
InChIKeyWDSNOUKCIYVWCG-UHFFFAOYSA-N
XLogP5.26
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Related Compounds

Naporafenib
CID 90456533
N-[5-[6-(2-hydroxyethoxy)-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90409579
2-[4-[2-Methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-morpholin-4-ylpyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938835
2-[4-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-6-[(3R)-3-methylmorpholin-4-yl]pyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938855
2-[5-[2-Methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-ylpyridin-2-yl]oxyethyl dihydrogen phosphate
CID 118938861
Raf-IN-1
CID 163196364
N-(4-methyl-3-spiro[3,4-dihydrochromene-2,4'-oxane]-7-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168272317
N-[3-(4-hydroxyspiro[3,4-dihydrochromene-2,4'-oxane]-7-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168274642
N-[3-[4-(2-hydroxyethylamino)spiro[3,4-dihydrochromene-2,4'-oxane]-7-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168295382
N-[3-(4-aminospiro[3,4-dihydrochromene-2,4'-oxane]-7-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168295673
N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408627
2-(2-cyanopropan-2-yl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
CID 90410117

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609463) is 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc(OCCO)nc(C2(C)CCOCC2)c1.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is WDSNOUKCIYVWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N3O4/c1-18-4-5-21(32-26(35)19-6-9-31-24(14-19)28(3,29)30)17-22(18)20-15-23(27(2)7-11-36-12-8-27)33-25(16-20)37-13-10-34/h4-6,9,14-17,34H,7-8,10-13H2,1-3H3,(H,32,35).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-[2-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 5.26, 8 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-(2-hydroxyethoxy)-6-(4-methyloxan-4-yl)-4-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).