(2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide

C30H39FN4O3 — CID 129119699

About (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide

(2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 129119699) has the molecular formula C30H39FN4O3 and a molecular weight of 522.67 g/mol. Its IUPAC name is (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
• PubChem CID: 129119699
• Molecular Formula: C30H39FN4O3
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.30
• IUPAC Name: (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide
• SMILES: CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CCC[C@@]5(C)C(N)=O)cc4F)nc3)CC2)CCC1
• InChI: InChI=1S/C30H39FN4O3/c1-29(11-3-12-29)20-34-15-9-21(10-16-34)19-38-23-6-8-26(33-18-23)24-7-5-22(17-25(24)31)27(36)35-14-4-13-30(35,2)28(32)37/h5-8,17-18,21H,3-4,9-16,19-20H2,1-2H3,(H2,32,37)/t30-/m0/s1
• InChIKey: LKSOGRRFDQWMKI-PMERELPUSA-N
• XLogP: 4.65
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide (CID 129119699) is (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide is CC1(CN2CCC(COc3ccc(-c4ccc(C(=O)N5CCC[C@@]5(C)C(N)=O)cc4F)nc3)CC2)CCC1.

What is the InChIKey of (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

The InChIKey is LKSOGRRFDQWMKI-PMERELPUSA-N. The full InChI is InChI=1S/C30H39FN4O3/c1-29(11-3-12-29)20-34-15-9-21(10-16-34)19-38-23-6-8-26(33-18-23)24-7-5-22(17-25(24)31)27(36)35-14-4-13-30(35,2)28(32)37/h5-8,17-18,21H,3-4,9-16,19-20H2,1-2H3,(H2,32,37)/t30-/m0/s1.

What are the key properties of (2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide?

(2S)-1-[3-fluoro-4-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 522.67 g/mol, XLogP of 4.65, 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-[5-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 129119699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).