2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine

C33H33Cl2F2N9O — CID 162003529

About 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine

2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 162003529) has the molecular formula C33H33Cl2F2N9O and a molecular weight of 680.59 g/mol. Its IUPAC name is 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

• Compound Name: 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine
• PubChem CID: 162003529
• Molecular Formula: C33H33Cl2F2N9O
• Molecular Weight: 680.59 g/mol
• Exact Mass: 679.22
• IUPAC Name: 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine
• SMILES: COCCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.FC1(F)CCN(CCCn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1
• InChI: InChI=1S/C19H20ClF2N5.C14H13ClN4O/c20-18-3-2-16-17(25-18)10-14(11-23-16)15-12-24-27(13-15)7-1-6-26-8-4-19(21,22)5-9-26;1-20-5-4-19-9-11(8-17-19)10-6-13-12(16-7-10)2-3-14(15)18-13/h2-3,10-13H,1,4-9H2;2-3,6-9H,4-5H2,1H3
• InChIKey: YSNIWRZBNZRSKJ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 99.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.59
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
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 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine?

The IUPAC name of 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine (CID 162003529) is 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine.

What is the SMILES notation for 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine?

The canonical SMILES for 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine is COCCn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.FC1(F)CCN(CCCn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)CC1.

What is the InChIKey of 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine?

The InChIKey is YSNIWRZBNZRSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N5.C14H13ClN4O/c20-18-3-2-16-17(25-18)10-14(11-23-16)15-12-24-27(13-15)7-1-6-26-8-4-19(21,22)5-9-26;1-20-5-4-19-9-11(8-17-19)10-6-13-12(16-7-10)2-3-14(15)18-13/h2-3,10-13H,1,4-9H2;2-3,6-9H,4-5H2,1H3.

What are the key properties of 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine?

2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 680.59 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[1-[3-(4,4-difluoropiperidin-1-yl)propyl]pyrazol-4-yl]-1,5-naphthyridine;2-chloro-7-[1-(2-methoxyethyl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 162003529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).