3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid

C26H28ClFN4O5 — CID 174190411

IUPAC3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
SMILESCOCc1ncc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c(-c3ccccc3F)nc2c1C(=O)O
InChIInChI=1S/C26H28ClFN4O5/c1-26(2,3)37-25(35)32-11-9-31(10-12-32)23-16-13-29-18(14-36-4)19(24(33)34)21(16)30-22(20(23)27)15-7-5-6-8-17(15)28/h5-8,13H,9-12,14H2,1-4H3,(H,33,34)
InChIKeyZJNOQCDUKHRUFJ-UHFFFAOYSA-N
MW530.98 g/mol
LogP4.99
Rot. Bonds5

About 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid

3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid (PubChem CID 174190411) has the molecular formula C26H28ClFN4O5 and a molecular weight of 530.98 g/mol. Its IUPAC name is 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
PubChem CID174190411
Molecular FormulaC26H28ClFN4O5
Molecular Weight530.98 g/mol
Exact Mass530.17
IUPAC Name3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
SMILESCOCc1ncc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c(-c3ccccc3F)nc2c1C(=O)O
InChIInChI=1S/C26H28ClFN4O5/c1-26(2,3)37-25(35)32-11-9-31(10-12-32)23-16-13-29-18(14-36-4)19(24(33)34)21(16)30-22(20(23)27)15-7-5-6-8-17(15)28/h5-8,13H,9-12,14H2,1-4H3,(H,33,34)
InChIKeyZJNOQCDUKHRUFJ-UHFFFAOYSA-N
XLogP4.99
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.98
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid?
The IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid (CID 174190411) is 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid?
The canonical SMILES for 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid is COCc1ncc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c(-c3ccccc3F)nc2c1C(=O)O.
What is the InChIKey of 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid?
The InChIKey is ZJNOQCDUKHRUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O5/c1-26(2,3)37-25(35)32-11-9-31(10-12-32)23-16-13-29-18(14-36-4)19(24(33)34)21(16)30-22(20(23)27)15-7-5-6-8-17(15)28/h5-8,13H,9-12,14H2,1-4H3,(H,33,34).
What are the key properties of 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid?
3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid has a molecular weight of 530.98 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-fluorophenyl)-7-(methoxymethyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid is sourced from PubChem (CID 174190411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).