3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide

C27H30FN5O2 — CID 91940037

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide (PubChem CID 91940037) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide
• PubChem CID: 91940037
• Molecular Formula: C27H30FN5O2
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.24
• IUPAC Name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide
• SMILES: Cc1n[nH]c(C)c1CCC(=O)NCc1c(C)ncc2c1CCN(C(=O)C(F)=Cc1ccccc1)C2
• InChI: InChI=1S/C27H30FN5O2/c1-17-24(15-30-26(34)10-9-22-18(2)31-32-19(22)3)23-11-12-33(16-21(23)14-29-17)27(35)25(28)13-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,30,34)(H,31,32)
• InChIKey: VDRCAVVVFRLQIG-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide?

The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide (CID 91940037) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide.

What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide?

The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide is Cc1n[nH]c(C)c1CCC(=O)NCc1c(C)ncc2c1CCN(C(=O)C(F)=Cc1ccccc1)C2.

What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide?

The InChIKey is VDRCAVVVFRLQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-17-24(15-30-26(34)10-9-22-18(2)31-32-19(22)3)23-11-12-33(16-21(23)14-29-17)27(35)25(28)13-20-7-5-4-6-8-20/h4-8,13-14H,9-12,15-16H2,1-3H3,(H,30,34)(H,31,32).

What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide?

3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide has a molecular weight of 475.57 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[[7-(2-fluoro-3-phenylprop-2-enoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propanamide is sourced from PubChem (CID 91940037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).