N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide

C32H33N7O4 — CID 54589064

IUPACN-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(N)cc3)c3ccccc23)ccn1
InChIInChI=1S/C32H33N7O4/c1-32(2,3)27-18-29(39(38-27)21-11-9-20(33)10-12-21)37-31(41)35-25-13-14-26(24-8-6-5-7-23(24)25)43-22-15-16-34-28(17-22)36-30(40)19-42-4/h5-18H,19,33H2,1-4H3,(H,34,36,40)(H2,35,37,41)
InChIKeyPDUPWPQJHADVSR-UHFFFAOYSA-N
MW579.66 g/mol
LogP6.32
Rot. Bonds8

About N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide

N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide (PubChem CID 54589064) has the molecular formula C32H33N7O4 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide
PubChem CID54589064
Molecular FormulaC32H33N7O4
Molecular Weight579.66 g/mol
Exact Mass579.26
IUPAC NameN-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(N)cc3)c3ccccc23)ccn1
InChIInChI=1S/C32H33N7O4/c1-32(2,3)27-18-29(39(38-27)21-11-9-20(33)10-12-21)37-31(41)35-25-13-14-26(24-8-6-5-7-23(24)25)43-22-15-16-34-28(17-22)36-30(40)19-42-4/h5-18H,19,33H2,1-4H3,(H,34,36,40)(H2,35,37,41)
InChIKeyPDUPWPQJHADVSR-UHFFFAOYSA-N
XLogP6.32
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide
CID 54589019
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
N-[6-[4-[[3-tert-butyl-1-(4-methylsulfonylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]-2-methoxyacetamide
CID 54588946
2-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]acetamide
CID 58564774
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
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]morpholine-4-carboxamide
CID 46235389
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(piperidin-4-ylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235246
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 53472780
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(1-methylsulfonylpiperidin-4-yl)carbamoylamino]-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 46235388
N-[1-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyethoxy]acetamide
CID 140605815

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide?
The IUPAC name of N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide (CID 54589064) is N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide.
What is the SMILES notation for N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide?
The canonical SMILES for N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(N)cc3)c3ccccc23)ccn1.
What is the InChIKey of N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide?
The InChIKey is PDUPWPQJHADVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O4/c1-32(2,3)27-18-29(39(38-27)21-11-9-20(33)10-12-21)37-31(41)35-25-13-14-26(24-8-6-5-7-23(24)25)43-22-15-16-34-28(17-22)36-30(40)19-42-4/h5-18H,19,33H2,1-4H3,(H,34,36,40)(H2,35,37,41).
What are the key properties of N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide?
N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide has a molecular weight of 579.66 g/mol, XLogP of 6.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 54589064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).