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

C28H29ClN6O4 — CID 58385468

IUPAC4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OC)c3)c(Cl)c2)ccn1
InChIInChI=1S/C28H29ClN6O4/c1-28(2,3)24-16-25(35(34-24)17-7-6-8-18(13-17)38-5)33-27(37)32-22-10-9-19(14-21(22)29)39-20-11-12-31-23(15-20)26(36)30-4/h6-16H,1-5H3,(H,30,36)(H2,32,33,37)
InChIKeyJRJRIVIDFQSIPL-UHFFFAOYSA-N
MW549.03 g/mol
LogP6.02
Rot. Bonds7

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

4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 58385468) has the molecular formula C28H29ClN6O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
PubChem CID58385468
Molecular FormulaC28H29ClN6O4
Molecular Weight549.03 g/mol
Exact Mass548.19
IUPAC Name4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OC)c3)c(Cl)c2)ccn1
InChIInChI=1S/C28H29ClN6O4/c1-28(2,3)24-16-25(35(34-24)17-7-6-8-18(13-17)38-5)33-27(37)32-22-10-9-19(14-21(22)29)39-20-11-12-31-23(15-20)26(36)30-4/h6-16H,1-5H3,(H,30,36)(H2,32,33,37)
InChIKeyJRJRIVIDFQSIPL-UHFFFAOYSA-N
XLogP6.02
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
4-[4-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 58385355
[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
4-[3-chloro-4-[[3-cyclobutyl-1-(3,5-dichlorophenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58385495
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide (CID 58385468) is 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(OC)c3)c(Cl)c2)ccn1.
What is the InChIKey of 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is JRJRIVIDFQSIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c1-28(2,3)24-16-25(35(34-24)17-7-6-8-18(13-17)38-5)33-27(37)32-22-10-9-19(14-21(22)29)39-20-11-12-31-23(15-20)26(36)30-4/h6-16H,1-5H3,(H,30,36)(H2,32,33,37).
What are the key properties of 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 549.03 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 58385468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).