N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide

C22H23FN4OS — CID 24791064

IUPACN-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CSc2ccncc2)C1
InChIInChI=1S/C22H23FN4OS/c1-22(2)11-19(26-21(28)14-29-17-6-8-24-9-7-17)18-13-25-27(20(18)12-22)16-5-3-4-15(23)10-16/h3-10,13,19H,11-12,14H2,1-2H3,(H,26,28)
InChIKeySDDLASZFYFMFAI-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.33
Rot. Bonds5

About N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide

N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide (PubChem CID 24791064) has the molecular formula C22H23FN4OS and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide
PubChem CID24791064
Molecular FormulaC22H23FN4OS
Molecular Weight410.52 g/mol
Exact Mass410.16
IUPAC NameN-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide
SMILESCC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CSc2ccncc2)C1
InChIInChI=1S/C22H23FN4OS/c1-22(2)11-19(26-21(28)14-29-17-6-8-24-9-7-17)18-13-25-27(20(18)12-22)16-5-3-4-15(23)10-16/h3-10,13,19H,11-12,14H2,1-2H3,(H,26,28)
InChIKeySDDLASZFYFMFAI-UHFFFAOYSA-N
XLogP4.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide?
The IUPAC name of N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide (CID 24791064) is N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide?
The canonical SMILES for N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide is CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NC(=O)CSc2ccncc2)C1.
What is the InChIKey of N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide?
The InChIKey is SDDLASZFYFMFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4OS/c1-22(2)11-19(26-21(28)14-29-17-6-8-24-9-7-17)18-13-25-27(20(18)12-22)16-5-3-4-15(23)10-16/h3-10,13,19H,11-12,14H2,1-2H3,(H,26,28).
What are the key properties of N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide?
N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide has a molecular weight of 410.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-pyridin-4-ylsulfanylacetamide is sourced from PubChem (CID 24791064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).