4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C25H20F3N5O3 — CID 90337814

IUPAC4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3[nH]c(C(C)(F)F)nc3-c3ccc(F)cc3)cc2)ccn1
InChIInChI=1S/C25H20F3N5O3/c1-25(27,28)24-32-20(14-3-5-15(26)6-4-14)21(33-24)23(35)31-16-7-9-17(10-8-16)36-18-11-12-30-19(13-18)22(34)29-2/h3-13H,1-2H3,(H,29,34)(H,31,35)(H,32,33)
InChIKeyAERZCMTXFPSFFH-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.13
Rot. Bonds7

About 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 90337814) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID90337814
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)c3[nH]c(C(C)(F)F)nc3-c3ccc(F)cc3)cc2)ccn1
InChIInChI=1S/C25H20F3N5O3/c1-25(27,28)24-32-20(14-3-5-15(26)6-4-14)21(33-24)23(35)31-16-7-9-17(10-8-16)36-18-11-12-30-19(13-18)22(34)29-2/h3-13H,1-2H3,(H,29,34)(H,31,35)(H,32,33)
InChIKeyAERZCMTXFPSFFH-UHFFFAOYSA-N
XLogP5.13
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[2-ethyl-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 165090348
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
5-(4-fluorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 71609349
5-(4-fluorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-2-methylsulfinyl-1,3-oxazole-4-carboxamide
CID 71262703
4-(4-chlorophenyl)-N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]pyridine-2-carboxamide
CID 141417735
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
N-methyl-4-[4-[(4-methylphenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
CID 141473965
4-[4-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
CID 130247726
N-methyl-4-[4-[[3-(2,3,3-trifluorobutan-2-yl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157417733

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 90337814) is 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)c3[nH]c(C(C)(F)F)nc3-c3ccc(F)cc3)cc2)ccn1.
What is the InChIKey of 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is AERZCMTXFPSFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c1-25(27,28)24-32-20(14-3-5-15(26)6-4-14)21(33-24)23(35)31-16-7-9-17(10-8-16)36-18-11-12-30-19(13-18)22(34)29-2/h3-13H,1-2H3,(H,29,34)(H,31,35)(H,32,33).
What are the key properties of 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(1,1-difluoroethyl)-4-(4-fluorophenyl)-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 90337814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).