2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine

C21H23ClF2N6 — CID 58327916

About 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 58327916) has the molecular formula C21H23ClF2N6 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine
• PubChem CID: 58327916
• Molecular Formula: C21H23ClF2N6
• Molecular Weight: 432.91 g/mol
• Exact Mass: 432.16
• IUPAC Name: 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine
• SMILES: CN(C)CCn1cc(-c2cnc3c(c2)N(Cc2c(F)ccc(F)c2Cl)CCN3)cn1
• InChI: InChI=1S/C21H23ClF2N6/c1-28(2)7-8-30-12-15(11-27-30)14-9-19-21(26-10-14)25-5-6-29(19)13-16-17(23)3-4-18(24)20(16)22/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,26)
• InChIKey: QHEWJVOGFOIKCV-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 49.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.91
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 58327916) is 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1cc(-c2cnc3c(c2)N(Cc2c(F)ccc(F)c2Cl)CCN3)cn1.

What is the InChIKey of 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine?

The InChIKey is QHEWJVOGFOIKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6/c1-28(2)7-8-30-12-15(11-27-30)14-9-19-21(26-10-14)25-5-6-29(19)13-16-17(23)3-4-18(24)20(16)22/h3-4,9-12H,5-8,13H2,1-2H3,(H,25,26).

What are the key properties of 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine?

2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 432.91 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(2-chloro-3,6-difluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 58327916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).