N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

C29H25F3N6O4 — CID 58263486

IUPACN-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESC=C(Cn1cccn1)C(=O)Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)cc1C(F)(F)F
InChIInChI=1S/C29H25F3N6O4/c1-18(17-38-13-3-11-35-38)26(39)14-19-4-5-21(15-24(19)29(30,31)32)37-28(41)36-20-6-8-22(9-7-20)42-23-10-12-34-25(16-23)27(40)33-2/h3-13,15-16H,1,14,17H2,2H3,(H,33,40)(H2,36,37,41)
InChIKeyQTULEHAQYHARFN-UHFFFAOYSA-N
MW578.55 g/mol
LogP5.46
Rot. Bonds10

About N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 58263486) has the molecular formula C29H25F3N6O4 and a molecular weight of 578.55 g/mol. Its IUPAC name is N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
PubChem CID58263486
Molecular FormulaC29H25F3N6O4
Molecular Weight578.55 g/mol
Exact Mass578.19
IUPAC NameN-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESC=C(Cn1cccn1)C(=O)Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)cc1C(F)(F)F
InChIInChI=1S/C29H25F3N6O4/c1-18(17-38-13-3-11-35-38)26(39)14-19-4-5-21(15-24(19)29(30,31)32)37-28(41)36-20-6-8-22(9-7-20)42-23-10-12-34-25(16-23)27(40)33-2/h3-13,15-16H,1,14,17H2,2H3,(H,33,40)(H2,36,37,41)
InChIKeyQTULEHAQYHARFN-UHFFFAOYSA-N
XLogP5.46
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-methyl-1-oxido-4-[4-[[2-(triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-1-ium-2-carboxamide
CID 24859856
N-[[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 45378043
N-methyl-4-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 134294500
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 24981609
4-[4-[4-(3-fluorophenyl)triazol-1-yl]phenoxy]-N-methylpyridine-2-carboxamide
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CID 155558367
N-[3-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 145971622
N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 50915113
N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 51000884
N-ethyl-5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 51001204

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 58263486) is N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is C=C(Cn1cccn1)C(=O)Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)cc1C(F)(F)F.
What is the InChIKey of N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is QTULEHAQYHARFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O4/c1-18(17-38-13-3-11-35-38)26(39)14-19-4-5-21(15-24(19)29(30,31)32)37-28(41)36-20-6-8-22(9-7-20)42-23-10-12-34-25(16-23)27(40)33-2/h3-13,15-16H,1,14,17H2,2H3,(H,33,40)(H2,36,37,41).
What are the key properties of N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 578.55 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[4-[2-oxo-3-(pyrazol-1-ylmethyl)but-3-enyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 58263486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).