tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate

C27H31BrFN5O3 — CID 71514899

IUPACtert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C27H31BrFN5O3/c1-27(2,3)37-26(36)33-19-12-10-18(11-13-19)32-22-21-20(5-4-14-30-21)24(28)34-23(22)25(35)31-15-16-6-8-17(29)9-7-16/h4-9,14,18-19,32H,10-13,15H2,1-3H3,(H,31,35)(H,33,36)
InChIKeyLRQYRJXHFSLZLY-UHFFFAOYSA-N
MW572.48 g/mol
LogP5.71
Rot. Bonds6

About tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate (PubChem CID 71514899) has the molecular formula C27H31BrFN5O3 and a molecular weight of 572.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate
PubChem CID71514899
Molecular FormulaC27H31BrFN5O3
Molecular Weight572.48 g/mol
Exact Mass571.16
IUPAC Nametert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1
InChIInChI=1S/C27H31BrFN5O3/c1-27(2,3)37-26(36)33-19-12-10-18(11-13-19)32-22-21-20(5-4-14-30-21)24(28)34-23(22)25(35)31-15-16-6-8-17(29)9-7-16/h4-9,14,18-19,32H,10-13,15H2,1-3H3,(H,31,35)(H,33,36)
InChIKeyLRQYRJXHFSLZLY-UHFFFAOYSA-N
XLogP5.71
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.48
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-8-[3-(dimethylamino)propylamino]-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376308
Methyl 2-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]acetate
CID 45376310
8-(3-benzamidopropylamino)-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376311
5-bromo-N-[(4-fluorophenyl)methyl]-8-(piperidin-4-ylamino)-1,6-naphthyridine-7-carboxamide
CID 45376447
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-fluorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376448
Tert-butyl 4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]piperidine-1-carboxylate
CID 45376576
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 72191847
8-[(4-aminocyclohexyl)amino]-5-bromo-N-phenyl-1,6-naphthyridine-7-carboxamide
CID 45376709
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[(4-chlorophenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 45376710
5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methylamino)propylamino]-1,6-naphthyridine-7-carboxamide
CID 71452037
4-(2-fluoroanilino)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-6-methyl-1,7-naphthyridine-2-carboxamide
CID 168270017
4-(2-fluoroanilino)-N-(2-methoxyethyl)-6-methyl-1,7-naphthyridine-2-carboxamide
CID 168273800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate (CID 71514899) is tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2c(C(=O)NCc3ccc(F)cc3)nc(Br)c3cccnc23)CC1.
What is the InChIKey of tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate?
The InChIKey is LRQYRJXHFSLZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrFN5O3/c1-27(2,3)37-26(36)33-19-12-10-18(11-13-19)32-22-21-20(5-4-14-30-21)24(28)34-23(22)25(35)31-15-16-6-8-17(29)9-7-16/h4-9,14,18-19,32H,10-13,15H2,1-3H3,(H,31,35)(H,33,36).
What are the key properties of tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate has a molecular weight of 572.48 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-bromo-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 71514899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).