2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid

C31H35ClFN5O4 — CID 170606197

IUPAC2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESCOC1c2nc(C(=O)N3CCN(c4ccc(CC(=O)O)cn4)CC3(C)C)ccc2N(c2ccc(Cl)c(F)c2)CC1(C)C
InChIInChI=1S/C31H35ClFN5O4/c1-30(2)17-37(20-7-8-21(32)22(33)15-20)24-10-9-23(35-27(24)28(30)42-5)29(41)38-13-12-36(18-31(38,3)4)25-11-6-19(16-34-25)14-26(39)40/h6-11,15-16,28H,12-14,17-18H2,1-5H3,(H,39,40)
InChIKeyGXKYZPHVFMIABI-UHFFFAOYSA-N
MW596.10 g/mol
LogP5.50
Rot. Bonds6

About 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid

2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 170606197) has the molecular formula C31H35ClFN5O4 and a molecular weight of 596.10 g/mol. Its IUPAC name is 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
PubChem CID170606197
Molecular FormulaC31H35ClFN5O4
Molecular Weight596.10 g/mol
Exact Mass595.24
IUPAC Name2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESCOC1c2nc(C(=O)N3CCN(c4ccc(CC(=O)O)cn4)CC3(C)C)ccc2N(c2ccc(Cl)c(F)c2)CC1(C)C
InChIInChI=1S/C31H35ClFN5O4/c1-30(2)17-37(20-7-8-21(32)22(33)15-20)24-10-9-23(35-27(24)28(30)42-5)29(41)38-13-12-36(18-31(38,3)4)25-11-6-19(16-34-25)14-26(39)40/h6-11,15-16,28H,12-14,17-18H2,1-5H3,(H,39,40)
InChIKeyGXKYZPHVFMIABI-UHFFFAOYSA-N
XLogP5.50
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid 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

methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 176656715
2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid
CID 170606139
2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 170606592
2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
CID 170606142
6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methoxyspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 175970339
2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride
CID 170606181
methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 170606266
methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 170606065
methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate
CID 170606420
methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 170606436
[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 170606548
1-(4-chloro-3-fluorophenyl)-3-ethyl-3-methyl-2H-pyrrolo[3,2-b]pyridine-5-carboxamide
CID 170606516

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid (CID 170606197) is 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid is COC1c2nc(C(=O)N3CCN(c4ccc(CC(=O)O)cn4)CC3(C)C)ccc2N(c2ccc(Cl)c(F)c2)CC1(C)C.
What is the InChIKey of 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The InChIKey is GXKYZPHVFMIABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O4/c1-30(2)17-37(20-7-8-21(32)22(33)15-20)24-10-9-23(35-27(24)28(30)42-5)29(41)38-13-12-36(18-31(38,3)4)25-11-6-19(16-34-25)14-26(39)40/h6-11,15-16,28H,12-14,17-18H2,1-5H3,(H,39,40).
What are the key properties of 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid?
2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 596.10 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 170606197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).