tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate

C23H24BrClN4O2 — CID 135148455

IUPACtert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cnc2c(Nc3cccc(Br)c3Cl)nccc2c1
InChIInChI=1S/C23H24BrClN4O2/c1-23(2,3)31-22(30)29-11-5-8-18(29)15-12-14-9-10-26-21(20(14)27-13-15)28-17-7-4-6-16(24)19(17)25/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3,(H,26,28)
InChIKeyOZJXLCJHOYUFFH-UHFFFAOYSA-N
MW503.83 g/mol
LogP6.86
Rot. Bonds3

About tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate (PubChem CID 135148455) has the molecular formula C23H24BrClN4O2 and a molecular weight of 503.83 g/mol. Its IUPAC name is tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate
PubChem CID135148455
Molecular FormulaC23H24BrClN4O2
Molecular Weight503.83 g/mol
Exact Mass502.08
IUPAC Nametert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cnc2c(Nc3cccc(Br)c3Cl)nccc2c1
InChIInChI=1S/C23H24BrClN4O2/c1-23(2,3)31-22(30)29-11-5-8-18(29)15-12-14-9-10-26-21(20(14)27-13-15)28-17-7-4-6-16(24)19(17)25/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3,(H,26,28)
InChIKeyOZJXLCJHOYUFFH-UHFFFAOYSA-N
XLogP6.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.83
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate 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

tert-butyl 2-[8-[3-[3-[(3-formyl-1,7-naphthyridin-8-yl)methyl]-2-methylphenyl]-2-methylanilino]-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate
CID 160878505
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58425768
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-[6-(propylamino)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate (CID 135148455) is tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cnc2c(Nc3cccc(Br)c3Cl)nccc2c1.
What is the InChIKey of tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is OZJXLCJHOYUFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O2/c1-23(2,3)31-22(30)29-11-5-8-18(29)15-12-14-9-10-26-21(20(14)27-13-15)28-17-7-4-6-16(24)19(17)25/h4,6-7,9-10,12-13,18H,5,8,11H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 503.83 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-(3-bromo-2-chloroanilino)-1,7-naphthyridin-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135148455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).