tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

C51H62ClN13O4 — CID 158497614

About tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 158497614) has the molecular formula C51H62ClN13O4 and a molecular weight of 956.60 g/mol. Its IUPAC name is tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 158497614
• Molecular Formula: C51H62ClN13O4
• Molecular Weight: 956.60 g/mol
• Exact Mass: 955.47
• IUPAC Name: tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.CC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(CC5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3n2)c1
• InChI: InChI=1S/C29H36N8O2.C22H26ClN5O2/c1-19(2)21-13-27(35-31-15-21)34-26-7-6-24-25(33-26)12-22(14-30-24)23-16-32-37(18-23)17-20-8-10-36(11-9-20)28(38)39-29(3,4)5;1-22(2,3)30-21(29)27-8-6-15(7-9-27)13-28-14-17(12-25-28)16-10-19-18(24-11-16)4-5-20(23)26-19/h6-7,12-16,18-20H,8-11,17H2,1-5H3,(H,33,34,35);4-5,10-12,14-15H,6-9,13H2,1-3H3
• InChIKey: HJMJYTWYAKZPIO-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 184.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.60
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 158497614) is tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.CC(C)c1cnnc(Nc2ccc3ncc(-c4cnn(CC5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3n2)c1.

What is the InChIKey of tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is HJMJYTWYAKZPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2.C22H26ClN5O2/c1-19(2)21-13-27(35-31-15-21)34-26-7-6-24-25(33-26)12-22(14-30-24)23-16-32-37(18-23)17-20-8-10-36(11-9-20)28(38)39-29(3,4)5;1-22(2,3)30-21(29)27-8-6-15(7-9-27)13-28-14-17(12-25-28)16-10-19-18(24-11-16)4-5-20(23)26-19/h6-7,12-16,18-20H,8-11,17H2,1-5H3,(H,33,34,35);4-5,10-12,14-15H,6-9,13H2,1-3H3.

What are the key properties of tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 956.60 g/mol, XLogP of 10.59, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[4-[6-[(5-propan-2-ylpyridazin-3-yl)amino]-1,5-naphthyridin-3-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158497614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).