tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

C33H40FN5O2 — CID 134279822

About tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate

tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (PubChem CID 134279822) has the molecular formula C33H40FN5O2 and a molecular weight of 557.71 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• PubChem CID: 134279822
• Molecular Formula: C33H40FN5O2
• Molecular Weight: 557.71 g/mol
• Exact Mass: 557.32
• IUPAC Name: tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate
• SMILES: Cc1nn(-c2cccc(C(CC(=O)OC(C)(C)C)CN3CCC(CCc4ccc5cccnc5n4)C3)c2)c(C)c1F
• InChI: InChI=1S/C33H40FN5O2/c1-22-31(34)23(2)39(37-22)29-10-6-8-26(18-29)27(19-30(40)41-33(3,4)5)21-38-17-15-24(20-38)11-13-28-14-12-25-9-7-16-35-32(25)36-28/h6-10,12,14,16,18,24,27H,11,13,15,17,19-21H2,1-5H3
• InChIKey: IXBDFHRMKVIMGW-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The IUPAC name of tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate (CID 134279822) is tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is Cc1nn(-c2cccc(C(CC(=O)OC(C)(C)C)CN3CCC(CCc4ccc5cccnc5n4)C3)c2)c(C)c1F.

What is the InChIKey of tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

The InChIKey is IXBDFHRMKVIMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O2/c1-22-31(34)23(2)39(37-22)29-10-6-8-26(18-29)27(19-30(40)41-33(3,4)5)21-38-17-15-24(20-38)11-13-28-14-12-25-9-7-16-35-32(25)36-28/h6-10,12,14,16,18,24,27H,11,13,15,17,19-21H2,1-5H3.

What are the key properties of tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate?

tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate has a molecular weight of 557.71 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 134279822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).