3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid

C30H32N6O5 — CID 67379718

IUPAC3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid
SMILESCCc1c(C(=O)O)cccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(C(=O)NC)c2)cc1
InChIInChI=1S/C30H32N6O5/c1-6-21-22(28(38)39)8-7-9-24(21)36-26(17-25(35-36)30(2,3)4)34-29(40)33-18-10-12-19(13-11-18)41-20-14-15-32-23(16-20)27(37)31-5/h7-17H,6H2,1-5H3,(H,31,37)(H,38,39)(H2,33,34,40)
InChIKeyPPQXFWNJRIQXEB-UHFFFAOYSA-N
MW556.62 g/mol
LogP5.62
Rot. Bonds8

About 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid

3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid (PubChem CID 67379718) has the molecular formula C30H32N6O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid
PubChem CID67379718
Molecular FormulaC30H32N6O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid
SMILESCCc1c(C(=O)O)cccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(C(=O)NC)c2)cc1
InChIInChI=1S/C30H32N6O5/c1-6-21-22(28(38)39)8-7-9-24(21)36-26(17-25(35-36)30(2,3)4)34-29(40)33-18-10-12-19(13-11-18)41-20-14-15-32-23(16-20)27(37)31-5/h7-17H,6H2,1-5H3,(H,31,37)(H,38,39)(H2,33,34,40)
InChIKeyPPQXFWNJRIQXEB-UHFFFAOYSA-N
XLogP5.62
TPSA147.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[3-tert-butyl-1-(3-hydroxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-ethylpyridine-2-carboxamide
CID 143480007
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 58385486
4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385468
N-methyl-4-[4-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11947961
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-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 58385407
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
N-methyl-4-[4-[[3-(2,3,3-trifluorobutan-2-yl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157417733
4-[4-[[3-tert-butyl-1-(4-sulfamoylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385379
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
[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

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid?
The IUPAC name of 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid (CID 67379718) is 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid.
What is the SMILES notation for 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid?
The canonical SMILES for 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid is CCc1c(C(=O)O)cccc1-n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccnc(C(=O)NC)c2)cc1.
What is the InChIKey of 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid?
The InChIKey is PPQXFWNJRIQXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O5/c1-6-21-22(28(38)39)8-7-9-24(21)36-26(17-25(35-36)30(2,3)4)34-29(40)33-18-10-12-19(13-11-18)41-20-14-15-32-23(16-20)27(37)31-5/h7-17H,6H2,1-5H3,(H,31,37)(H,38,39)(H2,33,34,40).
What are the key properties of 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid?
3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid has a molecular weight of 556.62 g/mol, XLogP of 5.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]pyrazol-1-yl]-2-ethylbenzoic acid is sourced from PubChem (CID 67379718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).