5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid

C21H14ClF3N6O3 — CID 58645543

IUPAC5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
SMILESCOCc1cc(Nc2ncc(C(F)(F)F)cn2)c2ccc(-c3ncc(C(=O)O)cc3Cl)nc2n1
InChIInChI=1S/C21H14ClF3N6O3/c1-34-9-12-5-16(31-20-27-7-11(8-28-20)21(23,24)25)13-2-3-15(30-18(13)29-12)17-14(22)4-10(6-26-17)19(32)33/h2-8H,9H2,1H3,(H,32,33)(H,27,28,29,30,31)
InChIKeyGTKMIHWKJNCLOA-UHFFFAOYSA-N
MW490.83 g/mol
LogP4.74
Rot. Bonds6

About 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid

5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid (PubChem CID 58645543) has the molecular formula C21H14ClF3N6O3 and a molecular weight of 490.83 g/mol. Its IUPAC name is 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
PubChem CID58645543
Molecular FormulaC21H14ClF3N6O3
Molecular Weight490.83 g/mol
Exact Mass490.08
IUPAC Name5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
SMILESCOCc1cc(Nc2ncc(C(F)(F)F)cn2)c2ccc(-c3ncc(C(=O)O)cc3Cl)nc2n1
InChIInChI=1S/C21H14ClF3N6O3/c1-34-9-12-5-16(31-20-27-7-11(8-28-20)21(23,24)25)13-2-3-15(30-18(13)29-12)17-14(22)4-10(6-26-17)19(32)33/h2-8H,9H2,1H3,(H,32,33)(H,27,28,29,30,31)
InChIKeyGTKMIHWKJNCLOA-UHFFFAOYSA-N
XLogP4.74
TPSA123.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.83
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid (CID 58645543) is 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid is COCc1cc(Nc2ncc(C(F)(F)F)cn2)c2ccc(-c3ncc(C(=O)O)cc3Cl)nc2n1.
What is the InChIKey of 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is GTKMIHWKJNCLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6O3/c1-34-9-12-5-16(31-20-27-7-11(8-28-20)21(23,24)25)13-2-3-15(30-18(13)29-12)17-14(22)4-10(6-26-17)19(32)33/h2-8H,9H2,1H3,(H,32,33)(H,27,28,29,30,31).
What are the key properties of 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid?
5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 490.83 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[7-(methoxymethyl)-5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58645543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).