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

C22H23BrFN5O — CID 45376448

IUPAC8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C22H23BrFN5O/c23-21-17-2-1-11-26-18(17)19(28-16-9-7-15(25)8-10-16)20(29-21)22(30)27-12-13-3-5-14(24)6-4-13/h1-6,11,15-16,28H,7-10,12,25H2,(H,27,30)
InChIKeyCWJJLZUJQYXOMC-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.14
Rot. Bonds5

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

8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (PubChem CID 45376448) has the molecular formula C22H23BrFN5O and a molecular weight of 472.36 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
PubChem CID45376448
Molecular FormulaC22H23BrFN5O
Molecular Weight472.36 g/mol
Exact Mass471.11
IUPAC Name8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
SMILESNC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C22H23BrFN5O/c23-21-17-2-1-11-26-18(17)19(28-16-9-7-15(25)8-10-16)20(29-21)22(30)27-12-13-3-5-14(24)6-4-13/h1-6,11,15-16,28H,7-10,12,25H2,(H,27,30)
InChIKeyCWJJLZUJQYXOMC-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 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide (CID 45376448) is 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is NC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1.
What is the InChIKey of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
The InChIKey is CWJJLZUJQYXOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN5O/c23-21-17-2-1-11-26-18(17)19(28-16-9-7-15(25)8-10-16)20(29-21)22(30)27-12-13-3-5-14(24)6-4-13/h1-6,11,15-16,28H,7-10,12,25H2,(H,27,30).
What are the key properties of 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide?
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-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 8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 45376448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).