1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine

C22H21FN6O2S — CID 67470510

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine
SMILESCc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C5CCS(=O)(=O)C5)c34)c(C)cn2)n1
InChIInChI=1S/C22H21FN6O2S/c1-13-10-25-19(21-16(23)4-3-14(2)27-21)9-18(13)28-17-5-7-24-20-11-26-29(22(17)20)15-6-8-32(30,31)12-15/h3-5,7,9-11,15H,6,8,12H2,1-2H3,(H,24,25,28)
InChIKeyMZFPQAONFBGUES-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.75
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine

1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine (PubChem CID 67470510) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine
PubChem CID67470510
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine
SMILESCc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C5CCS(=O)(=O)C5)c34)c(C)cn2)n1
InChIInChI=1S/C22H21FN6O2S/c1-13-10-25-19(21-16(23)4-3-14(2)27-21)9-18(13)28-17-5-7-24-20-11-26-29(22(17)20)15-6-8-32(30,31)12-15/h3-5,7,9-11,15H,6,8,12H2,1-2H3,(H,24,25,28)
InChIKeyMZFPQAONFBGUES-UHFFFAOYSA-N
XLogP3.75
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine (CID 67470510) is 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine is Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C5CCS(=O)(=O)C5)c34)c(C)cn2)n1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine?
The InChIKey is MZFPQAONFBGUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-13-10-25-19(21-16(23)4-3-14(2)27-21)9-18(13)28-17-5-7-24-20-11-26-29(22(17)20)15-6-8-32(30,31)12-15/h3-5,7,9-11,15H,6,8,12H2,1-2H3,(H,24,25,28).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine?
1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine has a molecular weight of 452.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[2-(3-fluoro-6-methyl-2-pyridinyl)-5-methyl-4-pyridinyl]pyrazolo[4,3-b]pyridin-7-amine is sourced from PubChem (CID 67470510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).