ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate

C31H40FN5O5 — CID 134512878

About ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate (PubChem CID 134512878) has the molecular formula C31H40FN5O5 and a molecular weight of 581.69 g/mol. Its IUPAC name is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
• PubChem CID: 134512878
• Molecular Formula: C31H40FN5O5
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.30
• IUPAC Name: ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate
• SMILES: CCOC(=O)C[C@H](NC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1ccc(OC)c(F)c1
• InChI: InChI=1S/C31H40FN5O5/c1-6-41-28(38)17-25(21-10-12-27(40-5)24(32)16-21)35-30(39)23-18-37(36-26(23)19-42-31(2,3)4)15-13-22-11-9-20-8-7-14-33-29(20)34-22/h9-12,16,18,25H,6-8,13-15,17,19H2,1-5H3,(H,33,34)(H,35,39)/t25-/m0/s1
• InChIKey: MECCBMMIQQUESQ-VWLOTQADSA-N
• XLogP: 4.77
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?

The IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate (CID 134512878) is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate.

What is the SMILES notation for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?

The canonical SMILES for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)c1cn(CCc2ccc3c(n2)NCCC3)nc1COC(C)(C)C)c1ccc(OC)c(F)c1.

What is the InChIKey of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?

The InChIKey is MECCBMMIQQUESQ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H40FN5O5/c1-6-41-28(38)17-25(21-10-12-27(40-5)24(32)16-21)35-30(39)23-18-37(36-26(23)19-42-31(2,3)4)15-13-22-11-9-20-8-7-14-33-29(20)34-22/h9-12,16,18,25H,6-8,13-15,17,19H2,1-5H3,(H,33,34)(H,35,39)/t25-/m0/s1.

What are the key properties of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate?

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 581.69 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[[3-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 134512878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).