N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine

C26H25F4N8O+ — CID 163644846

IUPACN-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine
SMILES[H]/N=C(/CNc1ccnc2cc(OCCN3CCC(F)(F)C3)cnc12)[n+]1nc(-c2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C26H24F4N8O/c27-17-9-16(10-18(28)11-17)20-1-2-23(31)38(36-20)24(32)14-34-21-3-5-33-22-12-19(13-35-25(21)22)39-8-7-37-6-4-26(29,30)15-37/h1-3,5,9-13,31-32H,4,6-8,14-15H2,(H,33,34)/p+1/b32-24-
InChIKeyIHJGKAHTQVMJMM-TZHWMEPESA-O
MW541.53 g/mol
LogP3.50
Rot. Bonds8

About N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine

N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine (PubChem CID 163644846) has the molecular formula C26H25F4N8O+ and a molecular weight of 541.53 g/mol. Its IUPAC name is N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine.

Molecular Properties

Compound NameN-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine
PubChem CID163644846
Molecular FormulaC26H25F4N8O+
Molecular Weight541.53 g/mol
Exact Mass541.21
IUPAC NameN-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine
SMILES[H]/N=C(/CNc1ccnc2cc(OCCN3CCC(F)(F)C3)cnc12)[n+]1nc(-c2cc(F)cc(F)c2)ccc1N
InChIInChI=1S/C26H24F4N8O/c27-17-9-16(10-18(28)11-17)20-1-2-23(31)38(36-20)24(32)14-34-21-3-5-33-22-12-19(13-35-25(21)22)39-8-7-37-6-4-26(29,30)15-37/h1-3,5,9-13,31-32H,4,6-8,14-15H2,(H,33,34)/p+1/b32-24-
InChIKeyIHJGKAHTQVMJMM-TZHWMEPESA-O
XLogP3.50
TPSA116.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine?
The IUPAC name of N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine (CID 163644846) is N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine.
What is the SMILES notation for N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine?
The canonical SMILES for N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine is [H]/N=C(/CNc1ccnc2cc(OCCN3CCC(F)(F)C3)cnc12)[n+]1nc(-c2cc(F)cc(F)c2)ccc1N.
What is the InChIKey of N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine?
The InChIKey is IHJGKAHTQVMJMM-TZHWMEPESA-O. The full InChI is InChI=1S/C26H24F4N8O/c27-17-9-16(10-18(28)11-17)20-1-2-23(31)38(36-20)24(32)14-34-21-3-5-33-22-12-19(13-35-25(21)22)39-8-7-37-6-4-26(29,30)15-37/h1-3,5,9-13,31-32H,4,6-8,14-15H2,(H,33,34)/p+1/b32-24-.
What are the key properties of N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine?
N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine has a molecular weight of 541.53 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-amino-3-(3,5-difluorophenyl)pyridazin-1-ium-1-yl]-2-iminoethyl]-7-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-1,5-naphthyridin-4-amine is sourced from PubChem (CID 163644846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).