[2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate

C32H34F2N2O6 — CID 177338409

About [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate

[2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate (PubChem CID 177338409) has the molecular formula C32H34F2N2O6 and a molecular weight of 580.63 g/mol. Its IUPAC name is [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate
• PubChem CID: 177338409
• Molecular Formula: C32H34F2N2O6
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.24
• IUPAC Name: [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate
• SMILES: CCC(CC)C(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC1CCc2cc(F)ccc2C1c1ccc(F)cc1
• InChI: InChI=1S/C32H34F2N2O6/c1-5-19(6-2)32(39)42-29-26(40-4)15-16-35-28(29)30(37)36-18(3)31(38)41-25-14-9-21-17-23(34)12-13-24(21)27(25)20-7-10-22(33)11-8-20/h7-8,10-13,15-19,25,27H,5-6,9,14H2,1-4H3,(H,36,37)/t18-,25?,27?/m0/s1
• InChIKey: NBBWQWSNFUUIIG-MSRYYJCKSA-N
• XLogP: 5.52
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate?

The IUPAC name of [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate (CID 177338409) is [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate.

What is the SMILES notation for [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate?

The canonical SMILES for [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate is CCC(CC)C(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC1CCc2cc(F)ccc2C1c1ccc(F)cc1.

What is the InChIKey of [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate?

The InChIKey is NBBWQWSNFUUIIG-MSRYYJCKSA-N. The full InChI is InChI=1S/C32H34F2N2O6/c1-5-19(6-2)32(39)42-29-26(40-4)15-16-35-28(29)30(37)36-18(3)31(38)41-25-14-9-21-17-23(34)12-13-24(21)27(25)20-7-10-22(33)11-8-20/h7-8,10-13,15-19,25,27H,5-6,9,14H2,1-4H3,(H,36,37)/t18-,25?,27?/m0/s1.

What are the key properties of [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate?

[2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate has a molecular weight of 580.63 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[[6-fluoro-1-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] 2-ethylbutanoate is sourced from PubChem (CID 177338409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).