4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C19H16ClF3N4O3S — CID 122457961

IUPAC4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cnc2c(cnn2C2CCS(=O)(=O)CC2)c1Cl
InChIInChI=1S/C19H16ClF3N4O3S/c20-16-14-10-25-27(13-5-7-31(29,30)8-6-13)17(14)24-9-15(16)18(28)26-12-3-1-11(2-4-12)19(21,22)23/h1-4,9-10,13H,5-8H2,(H,26,28)
InChIKeyWWBBUBJHNZRGNE-UHFFFAOYSA-N
MW472.88 g/mol
LogP4.11
Rot. Bonds3

About 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122457961) has the molecular formula C19H16ClF3N4O3S and a molecular weight of 472.88 g/mol. Its IUPAC name is 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122457961
Molecular FormulaC19H16ClF3N4O3S
Molecular Weight472.88 g/mol
Exact Mass472.06
IUPAC Name4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cnc2c(cnn2C2CCS(=O)(=O)CC2)c1Cl
InChIInChI=1S/C19H16ClF3N4O3S/c20-16-14-10-25-27(13-5-7-31(29,30)8-6-13)17(14)24-9-15(16)18(28)26-12-3-1-11(2-4-12)19(21,22)23/h1-4,9-10,13H,5-8H2,(H,26,28)
InChIKeyWWBBUBJHNZRGNE-UHFFFAOYSA-N
XLogP4.11
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-chloro-N-(4-chlorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458330
4-chloro-1-(1,3-thiazol-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122455205
4-chloro-1-(pyridin-2-ylmethyl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457313
2-chloro-5-fluoro-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 87757105
1-[(3S)-1,1-dioxothiolan-3-yl]-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 27377575
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
7-chloro-3-[2-(1-ethylpiperidin-4-yl)ethyl]-N-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 122442740
4-chloro-1-(2,3-dihydro-1H-triazol-4-ylmethyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458956
7-chloro-3-(2-methoxyethyl)-N-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine-6-carboxamide
CID 122458329
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457031
2-chloro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2064029
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113013624

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122457961) is 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc2c(cnn2C2CCS(=O)(=O)CC2)c1Cl.
What is the InChIKey of 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is WWBBUBJHNZRGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3S/c20-16-14-10-25-27(13-5-7-31(29,30)8-6-13)17(14)24-9-15(16)18(28)26-12-3-1-11(2-4-12)19(21,22)23/h1-4,9-10,13H,5-8H2,(H,26,28).
What are the key properties of 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 472.88 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1,1-dioxothian-4-yl)-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122457961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).