4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide

C29H28F3N5O3 — CID 134328769

IUPAC4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)ccn1
InChIInChI=1S/C29H28F3N5O3/c1-17-13-23(29(30,31)32)9-10-25(17)40-16-20-5-7-22(8-6-20)27(38)35-26-18(2)36-37(19(26)3)15-21-11-12-34-24(14-21)28(39)33-4/h5-14H,15-16H2,1-4H3,(H,33,39)(H,35,38)
InChIKeyASLCSVBBISVZPK-UHFFFAOYSA-N
MW551.57 g/mol
LogP5.46
Rot. Bonds8

About 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide

4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide (PubChem CID 134328769) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide
PubChem CID134328769
Molecular FormulaC29H28F3N5O3
Molecular Weight551.57 g/mol
Exact Mass551.21
IUPAC Name4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)ccn1
InChIInChI=1S/C29H28F3N5O3/c1-17-13-23(29(30,31)32)9-10-25(17)40-16-20-5-7-22(8-6-20)27(38)35-26-18(2)36-37(19(26)3)15-21-11-12-34-24(14-21)28(39)33-4/h5-14H,15-16H2,1-4H3,(H,33,39)(H,35,38)
InChIKeyASLCSVBBISVZPK-UHFFFAOYSA-N
XLogP5.46
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide (CID 134328769) is 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C(F)(F)F)cc4C)cc3)c2C)ccn1.
What is the InChIKey of 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide?
The InChIKey is ASLCSVBBISVZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-17-13-23(29(30,31)32)9-10-25(17)40-16-20-5-7-22(8-6-20)27(38)35-26-18(2)36-37(19(26)3)15-21-11-12-34-24(14-21)28(39)33-4/h5-14H,15-16H2,1-4H3,(H,33,39)(H,35,38).
What are the key properties of 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide?
4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 134328769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).