(2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide

C28H36FN5O3 — CID 118147989

About (2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118147989) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 118147989
• Molecular Formula: C28H36FN5O3
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.28
• IUPAC Name: (2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CC1(CN2CCC(COc3cnc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)c(F)c4)cn3)CC2)CCC1
• InChI: InChI=1S/C28H36FN5O3/c1-28(9-3-10-28)18-33-12-7-19(8-13-33)17-37-25-16-31-23(15-32-25)20-5-6-21(22(29)14-20)27(36)34-11-2-4-24(34)26(30)35/h5-6,14-16,19,24H,2-4,7-13,17-18H2,1H3,(H2,30,35)/t24-/m0/s1
• InChIKey: FBNDXDVGRZDMCO-DEOSSOPVSA-N
• XLogP: 3.65
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide (CID 118147989) is (2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide is CC1(CN2CCC(COc3cnc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)c(F)c4)cn3)CC2)CCC1.

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

The InChIKey is FBNDXDVGRZDMCO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-28(9-3-10-28)18-33-12-7-19(8-13-33)17-37-25-16-31-23(15-32-25)20-5-6-21(22(29)14-20)27(36)34-11-2-4-24(34)26(30)35/h5-6,14-16,19,24H,2-4,7-13,17-18H2,1H3,(H2,30,35)/t24-/m0/s1.

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

(2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]pyrazin-2-yl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118147989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).