N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide

C21H23F4N5O2S2 — CID 178125006

IUPACN-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1nn2c(NC3CCN(C4CS(=O)C4)CC3F)cccc2c1SC(F)(F)F
InChIInChI=1S/C21H23F4N5O2S2/c1-13(31)26-8-3-4-17-20(33-21(23,24)25)18-5-2-6-19(30(18)28-17)27-16-7-9-29(10-15(16)22)14-11-34(32)12-14/h2,5-6,14-16,27H,7-12H2,1H3,(H,26,31)
InChIKeyJOTYMOFMRDUSCO-UHFFFAOYSA-N
MW517.57 g/mol
LogP2.39
Rot. Bonds5

About N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide

N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (PubChem CID 178125006) has the molecular formula C21H23F4N5O2S2 and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
PubChem CID178125006
Molecular FormulaC21H23F4N5O2S2
Molecular Weight517.57 g/mol
Exact Mass517.12
IUPAC NameN-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1nn2c(NC3CCN(C4CS(=O)C4)CC3F)cccc2c1SC(F)(F)F
InChIInChI=1S/C21H23F4N5O2S2/c1-13(31)26-8-3-4-17-20(33-21(23,24)25)18-5-2-6-19(30(18)28-17)27-16-7-9-29(10-15(16)22)14-11-34(32)12-14/h2,5-6,14-16,27H,7-12H2,1H3,(H,26,31)
InChIKeyJOTYMOFMRDUSCO-UHFFFAOYSA-N
XLogP2.39
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (CID 178125006) is N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is CC(=O)NCC#Cc1nn2c(NC3CCN(C4CS(=O)C4)CC3F)cccc2c1SC(F)(F)F.
What is the InChIKey of N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The InChIKey is JOTYMOFMRDUSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O2S2/c1-13(31)26-8-3-4-17-20(33-21(23,24)25)18-5-2-6-19(30(18)28-17)27-16-7-9-29(10-15(16)22)14-11-34(32)12-14/h2,5-6,14-16,27H,7-12H2,1H3,(H,26,31).
What are the key properties of N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide has a molecular weight of 517.57 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[[3-fluoro-1-(1-oxothietan-3-yl)piperidin-4-yl]amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 178125006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).