8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine

C51H45ClF4N8O2 — CID 87616666

IUPAC8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
SMILESCc1ccccc1-c1c2nc(NC3CCNCC3)cc(-c3ccc(F)cc3F)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1ccccc1Cl
InChIInChI=1S/C26H24F2N4O.C25H21ClF2N4O/c1-16-4-2-3-5-19(16)26-25-21(10-13-32(26)33)22(20-7-6-17(27)14-23(20)28)15-24(31-25)30-18-8-11-29-12-9-18;26-21-4-2-1-3-19(21)25-24-18(9-12-32(25)33)20(17-6-5-15(27)13-22(17)28)14-23(31-24)30-16-7-10-29-11-8-16/h2-7,10,13-15,18,29H,8-9,11-12H2,1H3,(H,30,31);1-6,9,12-14,16,29H,7-8,10-11H2,(H,30,31)
InChIKeySOUWGAPAKFNXJE-UHFFFAOYSA-N
MW913.42 g/mol
LogP10.25
Rot. Bonds8

About 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine

8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine (PubChem CID 87616666) has the molecular formula C51H45ClF4N8O2 and a molecular weight of 913.42 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine.

Molecular Properties

Compound Name8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
PubChem CID87616666
Molecular FormulaC51H45ClF4N8O2
Molecular Weight913.42 g/mol
Exact Mass912.33
IUPAC Name8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine
SMILESCc1ccccc1-c1c2nc(NC3CCNCC3)cc(-c3ccc(F)cc3F)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1ccccc1Cl
InChIInChI=1S/C26H24F2N4O.C25H21ClF2N4O/c1-16-4-2-3-5-19(16)26-25-21(10-13-32(26)33)22(20-7-6-17(27)14-23(20)28)15-24(31-25)30-18-8-11-29-12-9-18;26-21-4-2-1-3-19(21)25-24-18(9-12-32(25)33)20(17-6-5-15(27)13-22(17)28)14-23(31-24)30-16-7-10-29-11-8-16/h2-7,10,13-15,18,29H,8-9,11-12H2,1H3,(H,30,31);1-6,9,12-14,16,29H,7-8,10-11H2,(H,30,31)
InChIKeySOUWGAPAKFNXJE-UHFFFAOYSA-N
XLogP10.25
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.42
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The IUPAC name of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine (CID 87616666) is 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine.
What is the SMILES notation for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The canonical SMILES for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine is Cc1ccccc1-c1c2nc(NC3CCNCC3)cc(-c3ccc(F)cc3F)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(NC3CCNCC3)nc2c1-c1ccccc1Cl.
What is the InChIKey of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
The InChIKey is SOUWGAPAKFNXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O.C25H21ClF2N4O/c1-16-4-2-3-5-19(16)26-25-21(10-13-32(26)33)22(20-7-6-17(27)14-23(20)28)15-24(31-25)30-18-8-11-29-12-9-18;26-21-4-2-1-3-19(21)25-24-18(9-12-32(25)33)20(17-6-5-15(27)13-22(17)28)14-23(31-24)30-16-7-10-29-11-8-16/h2-7,10,13-15,18,29H,8-9,11-12H2,1H3,(H,30,31);1-6,9,12-14,16,29H,7-8,10-11H2,(H,30,31).
What are the key properties of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine?
8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine has a molecular weight of 913.42 g/mol, XLogP of 10.25, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-N-piperidin-4-yl-1,7-naphthyridin-7-ium-2-amine is sourced from PubChem (CID 87616666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).