N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide

C29H31ClN6O4 — CID 53472780

IUPACN-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2Cl)ccn1
InChIInChI=1S/C29H31ClN6O4/c1-18-6-9-20(10-7-18)36-26(16-24(35-36)29(2,3)4)34-28(38)32-19-8-11-23(22(30)14-19)40-21-12-13-31-25(15-21)33-27(37)17-39-5/h6-16H,17H2,1-5H3,(H,31,33,37)(H2,32,34,38)
InChIKeyJANPGMQDVZLNRS-UHFFFAOYSA-N
MW563.06 g/mol
LogP6.55
Rot. Bonds8

About N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide

N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide (PubChem CID 53472780) has the molecular formula C29H31ClN6O4 and a molecular weight of 563.06 g/mol. Its IUPAC name is N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
PubChem CID53472780
Molecular FormulaC29H31ClN6O4
Molecular Weight563.06 g/mol
Exact Mass562.21
IUPAC NameN-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2Cl)ccn1
InChIInChI=1S/C29H31ClN6O4/c1-18-6-9-20(10-7-18)36-26(16-24(35-36)29(2,3)4)34-28(38)32-19-8-11-23(22(30)14-19)40-21-12-13-31-25(15-21)33-27(37)17-39-5/h6-16H,17H2,1-5H3,(H,31,33,37)(H2,32,34,38)
InChIKeyJANPGMQDVZLNRS-UHFFFAOYSA-N
XLogP6.55
TPSA119.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385344
4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385506
N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide
CID 54589064
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 53472223
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
CID 42732681
2-methoxy-N-[4-[4-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 71260881
N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2,3-dichlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 130457724
N-[6-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 46233816
N-[4-[4-[[3-cyclopropyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide
CID 54589303
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(N-cyclopropyl-C-methylcarbonimidoyl)amino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 91358531
1-[3-tert-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[[2-(propylcarbamoylamino)-4-pyridinyl]oxy]phenyl]urea
CID 71242793

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide?
The IUPAC name of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide (CID 53472780) is N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc2Cl)ccn1.
What is the InChIKey of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide?
The InChIKey is JANPGMQDVZLNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O4/c1-18-6-9-20(10-7-18)36-26(16-24(35-36)29(2,3)4)34-28(38)32-19-8-11-23(22(30)14-19)40-21-12-13-31-25(15-21)33-27(37)17-39-5/h6-16H,17H2,1-5H3,(H,31,33,37)(H2,32,34,38).
What are the key properties of N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide?
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide has a molecular weight of 563.06 g/mol, XLogP of 6.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 53472780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).