(2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide

C28H33F4N5O4 — CID 147520994

About (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide

(2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 147520994) has the molecular formula C28H33F4N5O4 and a molecular weight of 579.60 g/mol. Its IUPAC name is (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 147520994
• Molecular Formula: C28H33F4N5O4
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.25
• IUPAC Name: (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide
• SMILES: NC(=O)[C@@H]1C(O)CCN1C(=O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1
• InChI: InChI=1S/C28H33F4N5O4/c29-20-12-18(26(40)37-11-6-22(38)24(37)25(33)39)2-3-19(20)21-13-35-23(14-34-21)41-15-17-4-9-36(10-5-17)16-27(7-1-8-27)28(30,31)32/h2-3,12-14,17,22,24,38H,1,4-11,15-16H2,(H2,33,39)/t22?,24-/m0/s1
• InChIKey: FLDXRNWTHKTVAP-GITCGBDTSA-N
• XLogP: 3.17
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide (CID 147520994) is (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide is NC(=O)[C@@H]1C(O)CCN1C(=O)c1ccc(-c2cnc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cn2)c(F)c1.

What is the InChIKey of (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide?

The InChIKey is FLDXRNWTHKTVAP-GITCGBDTSA-N. The full InChI is InChI=1S/C28H33F4N5O4/c29-20-12-18(26(40)37-11-6-22(38)24(37)25(33)39)2-3-19(20)21-13-35-23(14-34-21)41-15-17-4-9-36(10-5-17)16-27(7-1-8-27)28(30,31)32/h2-3,12-14,17,22,24,38H,1,4-11,15-16H2,(H2,33,39)/t22?,24-/m0/s1.

What are the key properties of (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide?

(2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 579.60 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 147520994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).