[(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate

C28H33ClN6O3 — CID 175264625

About [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate

[(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate (PubChem CID 175264625) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 175264625
• Molecular Formula: C28H33ClN6O3
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.23
• IUPAC Name: [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC1C[C@H](NC(=O)C2CCN(c3nc(-c4ccnc(Cl)c4)cc4cnccc34)CC2)CN1
• InChI: InChI=1S/C28H33ClN6O3/c1-28(2,3)27(37)38-24-14-20(16-32-24)33-26(36)17-6-10-35(11-7-17)25-21-5-8-30-15-19(21)12-22(34-25)18-4-9-31-23(29)13-18/h4-5,8-9,12-13,15,17,20,24,32H,6-7,10-11,14,16H2,1-3H3,(H,33,36)/t20-,24?/m0/s1
• InChIKey: XBSNCBVXDHPFOI-QHELBMECSA-N
• XLogP: 3.96
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate (CID 175264625) is [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1C[C@H](NC(=O)C2CCN(c3nc(-c4ccnc(Cl)c4)cc4cnccc34)CC2)CN1.

What is the InChIKey of [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?

The InChIKey is XBSNCBVXDHPFOI-QHELBMECSA-N. The full InChI is InChI=1S/C28H33ClN6O3/c1-28(2,3)27(37)38-24-14-20(16-32-24)33-26(36)17-6-10-35(11-7-17)25-21-5-8-30-15-19(21)12-22(34-25)18-4-9-31-23(29)13-18/h4-5,8-9,12-13,15,17,20,24,32H,6-7,10-11,14,16H2,1-3H3,(H,33,36)/t20-,24?/m0/s1.

What are the key properties of [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate?

[(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 537.06 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[1-[3-(2-chloro-4-pyridinyl)-2,6-naphthyridin-1-yl]piperidine-4-carbonyl]amino]pyrrolidin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175264625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).