3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid

C18H25FN4O4S — CID 155869997

IUPAC3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid
SMILESCC1CCN(C(=O)c2cc3c(CNC(=O)CCF)nn(C)c3s2)CC1.O=CO
InChIInChI=1S/C17H23FN4O2S.CH2O2/c1-11-4-7-22(8-5-11)16(24)14-9-12-13(10-19-15(23)3-6-18)20-21(2)17(12)25-14;2-1-3/h9,11H,3-8,10H2,1-2H3,(H,19,23);1H,(H,2,3)
InChIKeyFICXOCUIFPWGHK-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.18
Rot. Bonds5

About 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid

3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid (PubChem CID 155869997) has the molecular formula C18H25FN4O4S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid.

Molecular Properties

Compound Name3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid
PubChem CID155869997
Molecular FormulaC18H25FN4O4S
Molecular Weight412.49 g/mol
Exact Mass412.16
IUPAC Name3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid
SMILESCC1CCN(C(=O)c2cc3c(CNC(=O)CCF)nn(C)c3s2)CC1.O=CO
InChIInChI=1S/C17H23FN4O2S.CH2O2/c1-11-4-7-22(8-5-11)16(24)14-9-12-13(10-19-15(23)3-6-18)20-21(2)17(12)25-14;2-1-3/h9,11H,3-8,10H2,1-2H3,(H,19,23);1H,(H,2,3)
InChIKeyFICXOCUIFPWGHK-UHFFFAOYSA-N
XLogP2.18
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid?
The IUPAC name of 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid (CID 155869997) is 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid.
What is the SMILES notation for 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid?
The canonical SMILES for 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid is CC1CCN(C(=O)c2cc3c(CNC(=O)CCF)nn(C)c3s2)CC1.O=CO.
What is the InChIKey of 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid?
The InChIKey is FICXOCUIFPWGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2S.CH2O2/c1-11-4-7-22(8-5-11)16(24)14-9-12-13(10-19-15(23)3-6-18)20-21(2)17(12)25-14;2-1-3/h9,11H,3-8,10H2,1-2H3,(H,19,23);1H,(H,2,3).
What are the key properties of 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid?
3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid has a molecular weight of 412.49 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[1-methyl-5-(4-methylpiperidine-1-carbonyl)thieno[2,3-c]pyrazol-3-yl]methyl]propanamide;formic acid is sourced from PubChem (CID 155869997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).