4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide

C28H29ClN6O3 — CID 58385506

IUPAC4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
SMILESCc1cc(C)cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(C(N)=O)c3)c(Cl)c2)c1
InChIInChI=1S/C28H29ClN6O3/c1-16-10-17(2)12-19(11-16)35-25(15-24(34-35)28(3,4)5)33-27(37)32-18-6-7-23(21(29)13-18)38-20-8-9-31-22(14-20)26(30)36/h6-15H,1-5H3,(H2,30,36)(H2,32,33,37)
InChIKeyZMMVGQKQFNCMHI-UHFFFAOYSA-N
MW533.03 g/mol
LogP6.37
Rot. Bonds6

About 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide

4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide (PubChem CID 58385506) has the molecular formula C28H29ClN6O3 and a molecular weight of 533.03 g/mol. Its IUPAC name is 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
PubChem CID58385506
Molecular FormulaC28H29ClN6O3
Molecular Weight533.03 g/mol
Exact Mass532.20
IUPAC Name4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
SMILESCc1cc(C)cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(C(N)=O)c3)c(Cl)c2)c1
InChIInChI=1S/C28H29ClN6O3/c1-16-10-17(2)12-19(11-16)35-25(15-24(34-35)28(3,4)5)33-27(37)32-18-6-7-23(21(29)13-18)38-20-8-9-31-22(14-20)26(30)36/h6-15H,1-5H3,(H2,30,36)(H2,32,33,37)
InChIKeyZMMVGQKQFNCMHI-UHFFFAOYSA-N
XLogP6.37
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385344
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 53472780
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-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 58385407
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 53472223
4-[4-[[3-cyclobutyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-fluorophenoxy]pyridine-2-carboxamide
CID 58385328
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-cyanophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 53472734
4-[4-[(3-tert-butyl-1-imidazo[1,2-a]pyridin-6-ylpyrazol-5-yl)carbamoylamino]-3-fluorophenoxy]pyridine-2-carboxamide
CID 70655875
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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-N-methyl-N-phenylpyridine-2-carboxamide
CID 23570463
4-[4-[[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]carbamoylamino]-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 58385468
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 58564774

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide?
The IUPAC name of 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide (CID 58385506) is 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide is Cc1cc(C)cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(C(N)=O)c3)c(Cl)c2)c1.
What is the InChIKey of 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide?
The InChIKey is ZMMVGQKQFNCMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3/c1-16-10-17(2)12-19(11-16)35-25(15-24(34-35)28(3,4)5)33-27(37)32-18-6-7-23(21(29)13-18)38-20-8-9-31-22(14-20)26(30)36/h6-15H,1-5H3,(H2,30,36)(H2,32,33,37).
What are the key properties of 4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide?
4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide has a molecular weight of 533.03 g/mol, XLogP of 6.37, 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-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 58385506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).