4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide

C29H20F3IN8O3 — CID 163893885

IUPAC4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc(NC(=O)c3ccc(I)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C29H20F3IN8O3/c1-34-28(43)24-13-21(7-8-35-24)44-22-11-18(29(30,31)32)10-19(12-22)39-27(42)17-4-6-23(33)16(9-17)3-5-20-14-36-26(41(20)2)25-37-15-38-40-25/h4,6-15H,1-2H3,(H,34,43)(H,39,42)(H,37,38,40)
InChIKeyQDXMVTOFEXOODP-UHFFFAOYSA-N
MW712.43 g/mol
LogP5.03
Rot. Bonds6

About 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide

4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 163893885) has the molecular formula C29H20F3IN8O3 and a molecular weight of 712.43 g/mol. Its IUPAC name is 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID163893885
Molecular FormulaC29H20F3IN8O3
Molecular Weight712.43 g/mol
Exact Mass712.07
IUPAC Name4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc(NC(=O)c3ccc(I)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C29H20F3IN8O3/c1-34-28(43)24-13-21(7-8-35-24)44-22-11-18(29(30,31)32)10-19(12-22)39-27(42)17-4-6-23(33)16(9-17)3-5-20-14-36-26(41(20)2)25-37-15-38-40-25/h4,6-15H,1-2H3,(H,34,43)(H,39,42)(H,37,38,40)
InChIKeyQDXMVTOFEXOODP-UHFFFAOYSA-N
XLogP5.03
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.43
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 170975258
4-[7-[[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]carbamoyl]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide
CID 23585427
4-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743676
N'-[3-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-N-[4-(trifluoromethyl)phenyl]oxamide
CID 11408487
4-[5-[[3,5-bis(trifluoromethyl)benzoyl]amino]naphthalen-2-yl]oxy-N-methylpyridine-2-carboxamide
CID 59813634
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
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]propanediamide
CID 58968812
4-methylbenzenesulfonic acid;N-methyl-4-[4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]pyridine-2-carboxamide
CID 71609370
N-methyl-4-[3-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]pyridine-2-carboxamide
CID 11476310
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11545702

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide (CID 163893885) is 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cc(NC(=O)c3ccc(I)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)cc(C(F)(F)F)c2)ccn1.
What is the InChIKey of 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is QDXMVTOFEXOODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3IN8O3/c1-34-28(43)24-13-21(7-8-35-24)44-22-11-18(29(30,31)32)10-19(12-22)39-27(42)17-4-6-23(33)16(9-17)3-5-20-14-36-26(41(20)2)25-37-15-38-40-25/h4,6-15H,1-2H3,(H,34,43)(H,39,42)(H,37,38,40).
What are the key properties of 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 712.43 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 163893885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).