(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid

C28H26ClFN6O5 — CID 146661944

IUPAC(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)CCN1C(=O)O
InChIInChI=1S/C28H26ClFN6O5/c29-16-4-5-20(30)18(11-16)26-19(14-36(33-26)25-3-1-2-10-41-25)21-6-7-22-23(32-21)12-17(13-31-22)34-8-9-35(28(39)40)24(15-34)27(37)38/h4-7,11-14,24-25H,1-3,8-10,15H2,(H,37,38)(H,39,40)/t24-,25?/m1/s1
InChIKeyYCCIXUSGASAALI-IKOFQBKESA-N
MW581.00 g/mol
LogP4.91
Rot. Bonds5

About (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid

(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid (PubChem CID 146661944) has the molecular formula C28H26ClFN6O5 and a molecular weight of 581.00 g/mol. Its IUPAC name is (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid
PubChem CID146661944
Molecular FormulaC28H26ClFN6O5
Molecular Weight581.00 g/mol
Exact Mass580.16
IUPAC Name(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1CN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)CCN1C(=O)O
InChIInChI=1S/C28H26ClFN6O5/c29-16-4-5-20(30)18(11-16)26-19(14-36(33-26)25-3-1-2-10-41-25)21-6-7-22-23(32-21)12-17(13-31-22)34-8-9-35(28(39)40)24(15-34)27(37)38/h4-7,11-14,24-25H,1-3,8-10,15H2,(H,37,38)(H,39,40)/t24-,25?/m1/s1
InChIKeyYCCIXUSGASAALI-IKOFQBKESA-N
XLogP4.91
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.00
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid?
The IUPAC name of (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid (CID 146661944) is (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid.
What is the SMILES notation for (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid?
The canonical SMILES for (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid is O=C(O)[C@H]1CN(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)ccc4F)nc3c2)CCN1C(=O)O.
What is the InChIKey of (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid?
The InChIKey is YCCIXUSGASAALI-IKOFQBKESA-N. The full InChI is InChI=1S/C28H26ClFN6O5/c29-16-4-5-20(30)18(11-16)26-19(14-36(33-26)25-3-1-2-10-41-25)21-6-7-22-23(32-21)12-17(13-31-22)34-8-9-35(28(39)40)24(15-34)27(37)38/h4-7,11-14,24-25H,1-3,8-10,15H2,(H,37,38)(H,39,40)/t24-,25?/m1/s1.
What are the key properties of (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid?
(2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid has a molecular weight of 581.00 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]piperazine-1,2-dicarboxylic acid is sourced from PubChem (CID 146661944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).