1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine

C36H38Cl2N10O — CID 159096637

About 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine

1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 159096637) has the molecular formula C36H38Cl2N10O and a molecular weight of 697.68 g/mol. Its IUPAC name is 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

• Compound Name: 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine
• PubChem CID: 159096637
• Molecular Formula: C36H38Cl2N10O
• Molecular Weight: 697.68 g/mol
• Exact Mass: 696.26
• IUPAC Name: 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine
• SMILES: CC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.Clc1ccc2ncc(-c3cnn(CC4CCNCC4)c3)cc2n1
• InChI: InChI=1S/C19H20ClN5O.C17H18ClN5/c1-13(26)24-6-4-14(5-7-24)11-25-12-16(10-22-25)15-8-18-17(21-9-15)2-3-19(20)23-18;18-17-2-1-15-16(22-17)7-13(8-20-15)14-9-21-23(11-14)10-12-3-5-19-6-4-12/h2-3,8-10,12,14H,4-7,11H2,1H3;1-2,7-9,11-12,19H,3-6,10H2
• InChIKey: KCTHQTNIKDTQGU-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine?

The IUPAC name of 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine (CID 159096637) is 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine.

What is the SMILES notation for 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine?

The canonical SMILES for 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine is CC(=O)N1CCC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.Clc1ccc2ncc(-c3cnn(CC4CCNCC4)c3)cc2n1.

What is the InChIKey of 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine?

The InChIKey is KCTHQTNIKDTQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O.C17H18ClN5/c1-13(26)24-6-4-14(5-7-24)11-25-12-16(10-22-25)15-8-18-17(21-9-15)2-3-19(20)23-18;18-17-2-1-15-16(22-17)7-13(8-20-15)14-9-21-23(11-14)10-12-3-5-19-6-4-12/h2-3,8-10,12,14H,4-7,11H2,1H3;1-2,7-9,11-12,19H,3-6,10H2.

What are the key properties of 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine?

1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 697.68 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanone;2-chloro-7-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 159096637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).