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

C39H38N6O3 — CID 127031117

IUPACN-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)Cc4ccccc4)c3)c3ccccc23)cc1
InChIInChI=1S/C39H38N6O3/c1-26-14-16-29(17-15-26)45-36(24-34(44-45)39(2,3)4)43-38(47)41-32-18-19-33(31-13-9-8-12-30(31)32)48-25-28-20-21-40-35(22-28)42-37(46)23-27-10-6-5-7-11-27/h5-22,24H,23,25H2,1-4H3,(H,40,42,46)(H2,41,43,47)
InChIKeyBDGXAHBOBRAVIN-UHFFFAOYSA-N
MW638.77 g/mol
LogP8.43
Rot. Bonds9

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

N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide (PubChem CID 127031117) has the molecular formula C39H38N6O3 and a molecular weight of 638.77 g/mol. Its IUPAC name is N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide
PubChem CID127031117
Molecular FormulaC39H38N6O3
Molecular Weight638.77 g/mol
Exact Mass638.30
IUPAC NameN-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)Cc4ccccc4)c3)c3ccccc23)cc1
InChIInChI=1S/C39H38N6O3/c1-26-14-16-29(17-15-26)45-36(24-34(44-45)39(2,3)4)43-38(47)41-32-18-19-33(31-13-9-8-12-30(31)32)48-25-28-20-21-40-35(22-28)42-37(46)23-27-10-6-5-7-11-27/h5-22,24H,23,25H2,1-4H3,(H,40,42,46)(H2,41,43,47)
InChIKeyBDGXAHBOBRAVIN-UHFFFAOYSA-N
XLogP8.43
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide (CID 127031117) is N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)Cc4ccccc4)c3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide?
The InChIKey is BDGXAHBOBRAVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O3/c1-26-14-16-29(17-15-26)45-36(24-34(44-45)39(2,3)4)43-38(47)41-32-18-19-33(31-13-9-8-12-30(31)32)48-25-28-20-21-40-35(22-28)42-37(46)23-27-10-6-5-7-11-27/h5-22,24H,23,25H2,1-4H3,(H,40,42,46)(H2,41,43,47).
What are the key properties of N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide?
N-[4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide has a molecular weight of 638.77 g/mol, XLogP of 8.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 127031117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).