5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid

C18H15FN6O3S — CID 170635870

IUPAC5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ncc(C(=O)O)cc1NC(=O)c1cnn2cc(-c3cnn(CCF)c3)sc12
InChIInChI=1S/C18H15FN6O3S/c1-10-14(4-11(5-20-10)18(27)28)23-16(26)13-7-22-25-9-15(29-17(13)25)12-6-21-24(8-12)3-2-19/h4-9H,2-3H2,1H3,(H,23,26)(H,27,28)
InChIKeySKEAEVGXCMERJZ-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.88
Rot. Bonds6

About 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid

5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid (PubChem CID 170635870) has the molecular formula C18H15FN6O3S and a molecular weight of 414.42 g/mol. Its IUPAC name is 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
PubChem CID170635870
Molecular FormulaC18H15FN6O3S
Molecular Weight414.42 g/mol
Exact Mass414.09
IUPAC Name5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ncc(C(=O)O)cc1NC(=O)c1cnn2cc(-c3cnn(CCF)c3)sc12
InChIInChI=1S/C18H15FN6O3S/c1-10-14(4-11(5-20-10)18(27)28)23-16(26)13-7-22-25-9-15(29-17(13)25)12-6-21-24(8-12)3-2-19/h4-9H,2-3H2,1H3,(H,23,26)(H,27,28)
InChIKeySKEAEVGXCMERJZ-UHFFFAOYSA-N
XLogP2.88
TPSA114.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid (CID 170635870) is 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid is Cc1ncc(C(=O)O)cc1NC(=O)c1cnn2cc(-c3cnn(CCF)c3)sc12.
What is the InChIKey of 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid?
The InChIKey is SKEAEVGXCMERJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3S/c1-10-14(4-11(5-20-10)18(27)28)23-16(26)13-7-22-25-9-15(29-17(13)25)12-6-21-24(8-12)3-2-19/h4-9H,2-3H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid?
5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 414.42 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]pyrazolo[5,1-b][1,3]thiazole-7-carbonyl]amino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 170635870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).