4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C26H21F4N5O3 — CID 123527059

IUPAC4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(O)Nc3cc(-c4cccnc4F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H21F4N5O3/c1-31-24(36)22-14-20(8-10-32-22)38-19-6-4-17(5-7-19)34-25(37)35-18-12-15(11-16(13-18)26(28,29)30)21-3-2-9-33-23(21)27/h2-14,25,34-35,37H,1H3,(H,31,36)
InChIKeySHTXTZCNENQADK-UHFFFAOYSA-N
MW527.48 g/mol
LogP5.25
Rot. Bonds8

About 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 123527059) has the molecular formula C26H21F4N5O3 and a molecular weight of 527.48 g/mol. Its IUPAC name is 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID123527059
Molecular FormulaC26H21F4N5O3
Molecular Weight527.48 g/mol
Exact Mass527.16
IUPAC Name4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(O)Nc3cc(-c4cccnc4F)cc(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C26H21F4N5O3/c1-31-24(36)22-14-20(8-10-32-22)38-19-6-4-17(5-7-19)34-25(37)35-18-12-15(11-16(13-18)26(28,29)30)21-3-2-9-33-23(21)27/h2-14,25,34-35,37H,1H3,(H,31,36)
InChIKeySHTXTZCNENQADK-UHFFFAOYSA-N
XLogP5.25
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
N'-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11236465
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11408487
N-methyl-4-[4-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 131953278
N-methyl-4-[4-[[3-(2,3,3-trifluorobutan-2-yl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157417733
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
N-methyl-4-[4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenoxy]pyridine-2-carboxamide
CID 130248768
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 58968812
4-[4-[[4-(2,4-difluoropyridine-3-carbonyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58263834
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 123527059) is 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(O)Nc3cc(-c4cccnc4F)cc(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is SHTXTZCNENQADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O3/c1-31-24(36)22-14-20(8-10-32-22)38-19-6-4-17(5-7-19)34-25(37)35-18-12-15(11-16(13-18)26(28,29)30)21-3-2-9-33-23(21)27/h2-14,25,34-35,37H,1H3,(H,31,36).
What are the key properties of 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 527.48 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[3-(2-fluoro-3-pyridinyl)-5-(trifluoromethyl)anilino]-hydroxymethyl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 123527059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).