3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid

C25H26ClFN4O4 — CID 146235163

IUPAC3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)O
InChIInChI=1S/C25H26ClFN4O4/c1-14-19(23(32)33)21-16(13-17(26)20(29-21)15-7-5-6-8-18(15)27)22(28-14)30-9-11-31(12-10-30)24(34)35-25(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,32,33)
InChIKeyVUWFCTIONADGEG-UHFFFAOYSA-N
MW500.96 g/mol
LogP5.15
Rot. Bonds3

About 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid

3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid (PubChem CID 146235163) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
PubChem CID146235163
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC Name3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)O
InChIInChI=1S/C25H26ClFN4O4/c1-14-19(23(32)33)21-16(13-17(26)20(29-21)15-7-5-6-8-18(15)27)22(28-14)30-9-11-31(12-10-30)24(34)35-25(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,32,33)
InChIKeyVUWFCTIONADGEG-UHFFFAOYSA-N
XLogP5.15
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.96
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[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-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid (CID 146235163) is 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[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-methyl-5-[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-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid is Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2c1C(=O)O.
What is the InChIKey of 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid?
The InChIKey is VUWFCTIONADGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-14-19(23(32)33)21-16(13-17(26)20(29-21)15-7-5-6-8-18(15)27)22(28-14)30-9-11-31(12-10-30)24(34)35-25(2,3)4/h5-8,13H,9-12H2,1-4H3,(H,32,33).
What are the key properties of 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid?
3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid has a molecular weight of 500.96 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-fluorophenyl)-7-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,6-naphthyridine-8-carboxylic acid is sourced from PubChem (CID 146235163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).