[(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

C30H27FN6O4 — CID 145468544

About [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate

[(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (PubChem CID 145468544) has the molecular formula C30H27FN6O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
• PubChem CID: 145468544
• Molecular Formula: C30H27FN6O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.21
• IUPAC Name: [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
• SMILES: NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3CCC[C@H](OC(=O)c4ccccc4)C3)n2)c1
• InChI: InChI=1S/C30H27FN6O4/c31-22-9-8-19(28(33)38)15-21(22)24-11-10-23(32)27(35-24)29(39)36-25-16-34-13-12-26(25)37-14-4-7-20(17-37)41-30(40)18-5-2-1-3-6-18/h1-3,5-6,8-13,15-16,20H,4,7,14,17,32H2,(H2,33,38)(H,36,39)/t20-/m0/s1
• InChIKey: PNCPMDJXYWRVAV-FQEVSTJZSA-N
• XLogP: 4.04
• TPSA: 153.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?

The IUPAC name of [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate (CID 145468544) is [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate.

What is the SMILES notation for [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?

The canonical SMILES for [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is NC(=O)c1ccc(F)c(-c2ccc(N)c(C(=O)Nc3cnccc3N3CCC[C@H](OC(=O)c4ccccc4)C3)n2)c1.

What is the InChIKey of [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?

The InChIKey is PNCPMDJXYWRVAV-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H27FN6O4/c31-22-9-8-19(28(33)38)15-21(22)24-11-10-23(32)27(35-24)29(39)36-25-16-34-13-12-26(25)37-14-4-7-20(17-37)41-30(40)18-5-2-1-3-6-18/h1-3,5-6,8-13,15-16,20H,4,7,14,17,32H2,(H2,33,38)(H,36,39)/t20-/m0/s1.

What are the key properties of [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate?

[(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate has a molecular weight of 554.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-[3-[[3-amino-6-(5-carbamoyl-2-fluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate is sourced from PubChem (CID 145468544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).