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

C21H13ClF3N5O2 — CID 58645500

IUPAC5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
SMILESCc1cc(Nc2ccc(C(F)(F)F)cn2)c2ccc(-c3ncc(C(=O)O)cc3Cl)nc2n1
InChIInChI=1S/C21H13ClF3N5O2/c1-10-6-16(29-17-5-2-12(9-26-17)21(23,24)25)13-3-4-15(30-19(13)28-10)18-14(22)7-11(8-27-18)20(31)32/h2-9H,1H3,(H,31,32)(H,26,28,29,30)
InChIKeyMPWIWCSIXFKCSV-UHFFFAOYSA-N
MW459.82 g/mol
LogP5.51
Rot. Bonds4

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

5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid (PubChem CID 58645500) has the molecular formula C21H13ClF3N5O2 and a molecular weight of 459.82 g/mol. Its IUPAC name is 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
PubChem CID58645500
Molecular FormulaC21H13ClF3N5O2
Molecular Weight459.82 g/mol
Exact Mass459.07
IUPAC Name5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid
SMILESCc1cc(Nc2ccc(C(F)(F)F)cn2)c2ccc(-c3ncc(C(=O)O)cc3Cl)nc2n1
InChIInChI=1S/C21H13ClF3N5O2/c1-10-6-16(29-17-5-2-12(9-26-17)21(23,24)25)13-3-4-15(30-19(13)28-10)18-14(22)7-11(8-27-18)20(31)32/h2-9H,1H3,(H,31,32)(H,26,28,29,30)
InChIKeyMPWIWCSIXFKCSV-UHFFFAOYSA-N
XLogP5.51
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.82
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid (CID 58645500) is 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid is Cc1cc(Nc2ccc(C(F)(F)F)cn2)c2ccc(-c3ncc(C(=O)O)cc3Cl)nc2n1.
What is the InChIKey of 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid?
The InChIKey is MPWIWCSIXFKCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O2/c1-10-6-16(29-17-5-2-12(9-26-17)21(23,24)25)13-3-4-15(30-19(13)28-10)18-14(22)7-11(8-27-18)20(31)32/h2-9H,1H3,(H,31,32)(H,26,28,29,30).
What are the key properties of 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid?
5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid has a molecular weight of 459.82 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[7-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58645500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).