3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide

C27H31FN6O3 — CID 158185517

About 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide

3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 158185517) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 158185517
• Molecular Formula: C27H31FN6O3
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.24
• IUPAC Name: 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](O)C3)n2)c1
• InChI: InChI=1S/C27H31FN6O3/c1-15(2)32-27(37)16-3-4-21(28)20(9-16)23-6-5-22(30)26(33-23)25(36)10-17-12-31-8-7-24(17)34-13-18(29)11-19(35)14-34/h3-9,12,15,18-19,35H,10-11,13-14,29-30H2,1-2H3,(H,32,37)/t18-,19-/m0/s1
• InChIKey: FZCBTNPTDCPYQE-OALUTQOASA-N
• XLogP: 2.33
• TPSA: 147.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide (CID 158185517) is 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Cc3cnccc3N3C[C@@H](N)C[C@H](O)C3)n2)c1.

What is the InChIKey of 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?

The InChIKey is FZCBTNPTDCPYQE-OALUTQOASA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-15(2)32-27(37)16-3-4-21(28)20(9-16)23-6-5-22(30)26(33-23)25(36)10-17-12-31-8-7-24(17)34-13-18(29)11-19(35)14-34/h3-9,12,15,18-19,35H,10-11,13-14,29-30H2,1-2H3,(H,32,37)/t18-,19-/m0/s1.

What are the key properties of 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide?

3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 506.58 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 158185517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).