4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide

C29H32N6O3 — CID 58385486

IUPAC4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C)c3)c(C)c2)ccn1
InChIInChI=1S/C29H32N6O3/c1-18-8-7-9-20(14-18)35-26(17-25(34-35)29(3,4)5)33-28(37)32-23-11-10-21(15-19(23)2)38-22-12-13-31-24(16-22)27(36)30-6/h7-17H,1-6H3,(H,30,36)(H2,32,33,37)
InChIKeyDTCPJPQLKCEPLB-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.98
Rot. Bonds6

About 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58385486) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
PubChem CID58385486
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C)c3)c(C)c2)ccn1
InChIInChI=1S/C29H32N6O3/c1-18-8-7-9-20(14-18)35-26(17-25(34-35)29(3,4)5)33-28(37)32-23-11-10-21(15-19(23)2)38-22-12-13-31-24(16-22)27(36)30-6/h7-17H,1-6H3,(H,30,36)(H2,32,33,37)
InChIKeyDTCPJPQLKCEPLB-UHFFFAOYSA-N
XLogP5.98
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385468
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 58385355
4-[4-[[3-tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide;ethyl 3-[3-tert-butyl-5-[[2-chloro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]benzoate
CID 160947212
4-[4-[(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385310
4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385379
[3-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]phenyl]methyl formate;2-methylbutane
CID 143712332
5-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]-3-methylsulfanylphenoxy]-N-methylpyridine-2-carboxamide
CID 155586350
6-[3-tert-butyl-5-[[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 91515893
4-[4-[[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-ethylpyridine-2-carboxamide
CID 143480007
3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid
CID 67379718
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-[[2-(methylamino)-4-pyridinyl]oxy]phenyl]urea
CID 176549230
1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11606236

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide (CID 58385486) is 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C)c3)c(C)c2)ccn1.
What is the InChIKey of 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is DTCPJPQLKCEPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-18-8-7-9-20(14-18)35-26(17-25(34-35)29(3,4)5)33-28(37)32-23-11-10-21(15-19(23)2)38-22-12-13-31-24(16-22)27(36)30-6/h7-17H,1-6H3,(H,30,36)(H2,32,33,37).
What are the key properties of 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58385486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).