N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide

C33H34N6O3 — CID 71260579

IUPACN-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(NC(C)=O)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C33H34N6O3/c1-4-5-8-25-20-32(39(38-25)26-13-11-22(2)12-14-26)37-33(41)36-29-15-16-30(28-10-7-6-9-27(28)29)42-21-24-17-18-34-31(19-24)35-23(3)40/h6-7,9-20H,4-5,8,21H2,1-3H3,(H,34,35,40)(H2,36,37,41)
InChIKeyZUBCLCXOCARRCO-UHFFFAOYSA-N
MW562.67 g/mol
LogP7.25
Rot. Bonds10

About N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide

N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide (PubChem CID 71260579) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide
PubChem CID71260579
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC NameN-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide
SMILESCCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(NC(C)=O)c3)c3ccccc23)n(-c2ccc(C)cc2)n1
InChIInChI=1S/C33H34N6O3/c1-4-5-8-25-20-32(39(38-25)26-13-11-22(2)12-14-26)37-33(41)36-29-15-16-30(28-10-7-6-9-27(28)29)42-21-24-17-18-34-31(19-24)35-23(3)40/h6-7,9-20H,4-5,8,21H2,1-3H3,(H,34,35,40)(H2,36,37,41)
InChIKeyZUBCLCXOCARRCO-UHFFFAOYSA-N
XLogP7.25
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxypropanamide
CID 143967329
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(pyrazin-2-ylamino)-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 134468768
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[6-(2-methoxyethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309353
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309273
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-(methylcarbamoylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
CID 134427054
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[[5-(3-fluoropyrrolidine-1-carbonyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309234
1-[3-butyl-1-[4-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-[4-[[2-[[6-(dimethylamino)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309247
N-[4-[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]oxane-4-carboxamide
CID 134427026
1-[3-butyl-1-(5-methylthiophen-2-yl)pyrazol-5-yl]-3-[4-[[2-[[5-(hydroxymethyl)pyrazin-2-yl]amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea
CID 118309293
1-[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-(2-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
CID 130315348
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-1-methylpiperidine-4-carboxamide
CID 118885382
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]morpholine-4-carboxamide
CID 53241899

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide (CID 71260579) is N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide is CCCCc1cc(NC(=O)Nc2ccc(OCc3ccnc(NC(C)=O)c3)c3ccccc23)n(-c2ccc(C)cc2)n1.
What is the InChIKey of N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide?
The InChIKey is ZUBCLCXOCARRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-4-5-8-25-20-32(39(38-25)26-13-11-22(2)12-14-26)37-33(41)36-29-15-16-30(28-10-7-6-9-27(28)29)42-21-24-17-18-34-31(19-24)35-23(3)40/h6-7,9-20H,4-5,8,21H2,1-3H3,(H,34,35,40)(H2,36,37,41).
What are the key properties of N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide?
N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide has a molecular weight of 562.67 g/mol, XLogP of 7.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[3-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 71260579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).