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

C34H36N6O5 — CID 54589019

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

N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide (PubChem CID 54589019) has the molecular formula C34H36N6O5 and a molecular weight of 608.70 g/mol. Its IUPAC name is N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide
• PubChem CID: 54589019
• Molecular Formula: C34H36N6O5
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.27
• IUPAC Name: N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OC)cc3)c3ccccc23)ccn1
• InChI: InChI=1S/C34H36N6O5/c1-34(2,3)29-19-31(40(39-29)23-10-12-24(44-5)13-11-23)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)45-20-22-16-17-35-30(18-22)37-32(41)21-43-4/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42)
• InChIKey: RJBXKQFLWWVNSS-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 128.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide?

The IUPAC name of N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide (CID 54589019) is N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide.

What is the SMILES notation for N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide?

The canonical SMILES for N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide is COCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OC)cc3)c3ccccc23)ccn1.

What is the InChIKey of N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide?

The InChIKey is RJBXKQFLWWVNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O5/c1-34(2,3)29-19-31(40(39-29)23-10-12-24(44-5)13-11-23)38-33(42)36-27-14-15-28(26-9-7-6-8-25(26)27)45-20-22-16-17-35-30(18-22)37-32(41)21-43-4/h6-19H,20-21H2,1-5H3,(H,35,37,41)(H2,36,38,42).

What are the key properties of N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide?

N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide has a molecular weight of 608.70 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxymethyl]-2-pyridinyl]-2-methoxyacetamide is sourced from PubChem (CID 54589019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).