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

C30H22F4N8O3 — CID 123749774

IUPAC4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc(C(F)(F)F)cc(NC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)c2C)ccn1
InChIInChI=1S/C30H22F4N8O3/c1-16-23(11-19(30(32,33)34)12-25(16)45-21-8-9-36-24(13-21)29(44)35-2)40-28(43)18-5-7-22(31)17(10-18)4-6-20-14-37-27(42(20)3)26-38-15-39-41-26/h5,7-15H,1-3H3,(H,35,44)(H,40,43)(H,38,39,41)
InChIKeyMZMITLAMCGKOPW-UHFFFAOYSA-N
MW618.55 g/mol
LogP4.87
Rot. Bonds6

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

4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 123749774) has the molecular formula C30H22F4N8O3 and a molecular weight of 618.55 g/mol. Its IUPAC name is 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID123749774
Molecular FormulaC30H22F4N8O3
Molecular Weight618.55 g/mol
Exact Mass618.18
IUPAC Name4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2cc(C(F)(F)F)cc(NC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)c2C)ccn1
InChIInChI=1S/C30H22F4N8O3/c1-16-23(11-19(30(32,33)34)12-25(16)45-21-8-9-36-24(13-21)29(44)35-2)40-28(43)18-5-7-22(31)17(10-18)4-6-20-14-37-27(42(20)3)26-38-15-39-41-26/h5,7-15H,1-3H3,(H,35,44)(H,40,43)(H,38,39,41)
InChIKeyMZMITLAMCGKOPW-UHFFFAOYSA-N
XLogP4.87
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.55
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

18-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-14-oxo-9-oxa-15,18,23,25,26-pentazatetracyclo[17.5.2.14,8.022,25]heptacosa-1(24),4,6,8(27),19(26),20,22-heptaen-2-yne-6-carboxamide
CID 164675840
N-methyl-4-[2-methyl-3-[2-[[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]hydrazinyl]phenoxy]pyridine-2-carboxamide
CID 57906382
2-fluoro-N-[2-[3-[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxyphenyl]ethyl]-5-(trifluoromethyl)benzamide
CID 59685000
4-[3-[[4-fluoro-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 76072808
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840692
2-fluoro-4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 156840696
3-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 156840711
2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 156840747
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840759
2-fluoro-4-methyl-5-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[3-pyridin-4-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 156840762
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-2-fluoro-4-methyl-5-[2-[8-(1H-pyrazol-4-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]benzamide
CID 156840778
4-[3-[2-[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]phenyl]-2-oxoethyl]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 161181832

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide (CID 123749774) is 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2cc(C(F)(F)F)cc(NC(=O)c3ccc(F)c(C#Cc4cnc(-c5ncn[nH]5)n4C)c3)c2C)ccn1.
What is the InChIKey of 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is MZMITLAMCGKOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N8O3/c1-16-23(11-19(30(32,33)34)12-25(16)45-21-8-9-36-24(13-21)29(44)35-2)40-28(43)18-5-7-22(31)17(10-18)4-6-20-14-37-27(42(20)3)26-38-15-39-41-26/h5,7-15H,1-3H3,(H,35,44)(H,40,43)(H,38,39,41).
What are the key properties of 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 618.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-fluoro-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-2-methyl-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 123749774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).