6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid

C18H11F3N6O3S — CID 87717800

IUPAC6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncc(-c2cc(C(=O)O)c3cn[nH]c3n2)s1
InChIInChI=1S/C18H11F3N6O3S/c19-18(20,21)8-1-3-9(4-2-8)24-16(30)26-17-22-7-13(31-17)12-5-10(15(28)29)11-6-23-27-14(11)25-12/h1-7H,(H,28,29)(H,23,25,27)(H2,22,24,26,30)
InChIKeyNRGGJEITIWTCPC-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.44
Rot. Bonds4

About 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid

6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid (PubChem CID 87717800) has the molecular formula C18H11F3N6O3S and a molecular weight of 448.39 g/mol. Its IUPAC name is 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid
PubChem CID87717800
Molecular FormulaC18H11F3N6O3S
Molecular Weight448.39 g/mol
Exact Mass448.06
IUPAC Name6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncc(-c2cc(C(=O)O)c3cn[nH]c3n2)s1
InChIInChI=1S/C18H11F3N6O3S/c19-18(20,21)8-1-3-9(4-2-8)24-16(30)26-17-22-7-13(31-17)12-5-10(15(28)29)11-6-23-27-14(11)25-12/h1-7H,(H,28,29)(H,23,25,27)(H2,22,24,26,30)
InChIKeyNRGGJEITIWTCPC-UHFFFAOYSA-N
XLogP4.44
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The IUPAC name of 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid (CID 87717800) is 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid.
What is the SMILES notation for 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The canonical SMILES for 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ncc(-c2cc(C(=O)O)c3cn[nH]c3n2)s1.
What is the InChIKey of 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid?
The InChIKey is NRGGJEITIWTCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N6O3S/c19-18(20,21)8-1-3-9(4-2-8)24-16(30)26-17-22-7-13(31-17)12-5-10(15(28)29)11-6-23-27-14(11)25-12/h1-7H,(H,28,29)(H,23,25,27)(H2,22,24,26,30).
What are the key properties of 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid?
6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid has a molecular weight of 448.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[5,4-b]pyridine-4-carboxylic acid is sourced from PubChem (CID 87717800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).