4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C19H13ClF3N5OS — CID 122458529

IUPAC4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2nccs2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C19H13ClF3N5OS/c1-10-15-16(20)13(8-25-17(15)28(27-10)9-14-24-6-7-30-14)18(29)26-12-4-2-11(3-5-12)19(21,22)23/h2-8H,9H2,1H3,(H,26,29)
InChIKeyOTUVGDAKDNPDFD-UHFFFAOYSA-N
MW451.86 g/mol
LogP5.17
Rot. Bonds4

About 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458529) has the molecular formula C19H13ClF3N5OS and a molecular weight of 451.86 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458529
Molecular FormulaC19H13ClF3N5OS
Molecular Weight451.86 g/mol
Exact Mass451.05
IUPAC Name4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2nccs2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C19H13ClF3N5OS/c1-10-15-16(20)13(8-25-17(15)28(27-10)9-14-24-6-7-30-14)18(29)26-12-4-2-11(3-5-12)19(21,22)23/h2-8H,9H2,1H3,(H,26,29)
InChIKeyOTUVGDAKDNPDFD-UHFFFAOYSA-N
XLogP5.17
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.86
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458529) is 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2nccs2)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is OTUVGDAKDNPDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5OS/c1-10-15-16(20)13(8-25-17(15)28(27-10)9-14-24-6-7-30-14)18(29)26-12-4-2-11(3-5-12)19(21,22)23/h2-8H,9H2,1H3,(H,26,29).
What are the key properties of 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 451.86 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).