N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide

C28H27N5O2S — CID 74497078

About N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide

N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 74497078) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 74497078
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
• SMILES: Cc1ncc2c(c1CNC(=O)C=Cc1cccs1)CCN(C(=O)c1cccc(Cn3cccn3)c1)C2
• InChI: InChI=1S/C28H27N5O2S/c1-20-26(17-30-27(34)9-8-24-7-3-14-36-24)25-10-13-32(19-23(25)16-29-20)28(35)22-6-2-5-21(15-22)18-33-12-4-11-31-33/h2-9,11-12,14-16H,10,13,17-19H2,1H3,(H,30,34)
• InChIKey: HWCSLDYBYCVGKK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 74497078) is N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide is Cc1ncc2c(c1CNC(=O)C=Cc1cccs1)CCN(C(=O)c1cccc(Cn3cccn3)c1)C2.

What is the InChIKey of N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?

The InChIKey is HWCSLDYBYCVGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-20-26(17-30-27(34)9-8-24-7-3-14-36-24)25-10-13-32(19-23(25)16-29-20)28(35)22-6-2-5-21(15-22)18-33-12-4-11-31-33/h2-9,11-12,14-16H,10,13,17-19H2,1H3,(H,30,34).

What are the key properties of N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?

N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 497.62 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 74497078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).