(2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

C29H37FN4O3 — CID 118147875

About (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide

(2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 118147875) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• PubChem CID: 118147875
• Molecular Formula: C29H37FN4O3
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.28
• IUPAC Name: (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
• SMILES: CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4F)cn3)CC2)CCC1
• InChI: InChI=1S/C29H37FN4O3/c1-29(11-3-12-29)19-33-14-9-20(10-15-33)18-37-26-8-6-22(17-32-26)23-7-5-21(16-24(23)30)28(36)34-13-2-4-25(34)27(31)35/h5-8,16-17,20,25H,2-4,9-15,18-19H2,1H3,(H2,31,35)/t25-/m0/s1
• InChIKey: APSNHVJQFCNQQC-VWLOTQADSA-N
• XLogP: 4.26
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide (CID 118147875) is (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CCC[C@H]5C(N)=O)cc4F)cn3)CC2)CCC1.

What is the InChIKey of (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

The InChIKey is APSNHVJQFCNQQC-VWLOTQADSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-29(11-3-12-29)19-33-14-9-20(10-15-33)18-37-26-8-6-22(17-32-26)23-7-5-21(16-24(23)30)28(36)34-13-2-4-25(34)27(31)35/h5-8,16-17,20,25H,2-4,9-15,18-19H2,1H3,(H2,31,35)/t25-/m0/s1.

What are the key properties of (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide?

(2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-fluoro-4-[6-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118147875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).