2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid

C22H22FN5O2S — CID 146585641

IUPAC2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid
SMILESCc1cc2nc(-c3cc(F)c4cc(C5CCNCC5)nnc4c3)sc2c(C)n1.O=CO
InChIInChI=1S/C21H20FN5S.CH2O2/c1-11-7-19-20(12(2)24-11)28-21(25-19)14-8-16(22)15-10-17(26-27-18(15)9-14)13-3-5-23-6-4-13;2-1-3/h7-10,13,23H,3-6H2,1-2H3;1H,(H,2,3)
InChIKeySBNASBVQMKKKQR-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.23
Rot. Bonds2

About 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid

2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid (PubChem CID 146585641) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid.

Molecular Properties

Compound Name2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid
PubChem CID146585641
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid
SMILESCc1cc2nc(-c3cc(F)c4cc(C5CCNCC5)nnc4c3)sc2c(C)n1.O=CO
InChIInChI=1S/C21H20FN5S.CH2O2/c1-11-7-19-20(12(2)24-11)28-21(25-19)14-8-16(22)15-10-17(26-27-18(15)9-14)13-3-5-23-6-4-13;2-1-3/h7-10,13,23H,3-6H2,1-2H3;1H,(H,2,3)
InChIKeySBNASBVQMKKKQR-UHFFFAOYSA-N
XLogP4.23
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid?
The IUPAC name of 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid (CID 146585641) is 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid.
What is the SMILES notation for 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid?
The canonical SMILES for 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid is Cc1cc2nc(-c3cc(F)c4cc(C5CCNCC5)nnc4c3)sc2c(C)n1.O=CO.
What is the InChIKey of 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid?
The InChIKey is SBNASBVQMKKKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5S.CH2O2/c1-11-7-19-20(12(2)24-11)28-21(25-19)14-8-16(22)15-10-17(26-27-18(15)9-14)13-3-5-23-6-4-13;2-1-3/h7-10,13,23H,3-6H2,1-2H3;1H,(H,2,3).
What are the key properties of 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid?
2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid has a molecular weight of 439.52 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-3-piperidin-4-ylcinnolin-7-yl)-4,6-dimethyl-[1,3]thiazolo[5,4-c]pyridine;formic acid is sourced from PubChem (CID 146585641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).