N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide

C22H23BrFN5O — CID 45377110

IUPACN-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(NC(=O)c2nc(Br)c3cccnc3c2NCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23BrFN5O/c23-21-17-2-1-11-26-18(17)19(27-12-13-3-5-14(24)6-4-13)20(29-21)22(30)28-16-9-7-15(25)8-10-16/h1-6,11,15-16,27H,7-10,12,25H2,(H,28,30)
InChIKeyRYIDKSWQOIOIRY-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.14
Rot. Bonds5

About N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide

N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide (PubChem CID 45377110) has the molecular formula C22H23BrFN5O and a molecular weight of 472.36 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide
PubChem CID45377110
Molecular FormulaC22H23BrFN5O
Molecular Weight472.36 g/mol
Exact Mass471.11
IUPAC NameN-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(NC(=O)c2nc(Br)c3cccnc3c2NCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23BrFN5O/c23-21-17-2-1-11-26-18(17)19(27-12-13-3-5-14(24)6-4-13)20(29-21)22(30)28-16-9-7-15(25)8-10-16/h1-6,11,15-16,27H,7-10,12,25H2,(H,28,30)
InChIKeyRYIDKSWQOIOIRY-UHFFFAOYSA-N
XLogP4.14
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide (CID 45377110) is N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide is NC1CCC(NC(=O)c2nc(Br)c3cccnc3c2NCc2ccc(F)cc2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide?
The InChIKey is RYIDKSWQOIOIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN5O/c23-21-17-2-1-11-26-18(17)19(27-12-13-3-5-14(24)6-4-13)20(29-21)22(30)28-16-9-7-15(25)8-10-16/h1-6,11,15-16,27H,7-10,12,25H2,(H,28,30).
What are the key properties of N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide?
N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide has a molecular weight of 472.36 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-5-bromo-8-[(4-fluorophenyl)methylamino]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45377110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).