N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide

C32H35N7O3 — CID 127030791

IUPACN-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide
SMILESCC(=O)Nc1nccn1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C32H35N7O3/c1-21-10-12-23(13-11-21)39-29(20-28(37-39)32(3,4)5)36-31(41)35-26-14-15-27(25-9-7-6-8-24(25)26)42-19-18-38-17-16-33-30(38)34-22(2)40/h6-17,20H,18-19H2,1-5H3,(H,33,34,40)(H2,35,36,41)
InChIKeyPPJBCBIGKHEBIQ-UHFFFAOYSA-N
MW565.68 g/mol
LogP6.51
Rot. Bonds8

About N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide

N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide (PubChem CID 127030791) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide
PubChem CID127030791
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC NameN-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide
SMILESCC(=O)Nc1nccn1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C32H35N7O3/c1-21-10-12-23(13-11-21)39-29(20-28(37-39)32(3,4)5)36-31(41)35-26-14-15-27(25-9-7-6-8-24(25)26)42-19-18-38-17-16-33-30(38)34-22(2)40/h6-17,20H,18-19H2,1-5H3,(H,33,34,40)(H2,35,36,41)
InChIKeyPPJBCBIGKHEBIQ-UHFFFAOYSA-N
XLogP6.51
TPSA115.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide?
The IUPAC name of N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide (CID 127030791) is N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide.
What is the SMILES notation for N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide?
The canonical SMILES for N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide is CC(=O)Nc1nccn1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide?
The InChIKey is PPJBCBIGKHEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-21-10-12-23(13-11-21)39-29(20-28(37-39)32(3,4)5)36-31(41)35-26-14-15-27(25-9-7-6-8-24(25)26)42-19-18-38-17-16-33-30(38)34-22(2)40/h6-17,20H,18-19H2,1-5H3,(H,33,34,40)(H2,35,36,41).
What are the key properties of N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide?
N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide has a molecular weight of 565.68 g/mol, XLogP of 6.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxyethyl]imidazol-2-yl]acetamide is sourced from PubChem (CID 127030791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).