2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide

C27H31FN6O3S — CID 147123193

IUPAC2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
SMILESCC(c1cc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C#N)c3)cc(F)c3c2CCC3)nn1C(C)C)N(C)C
InChIInChI=1S/C27H31FN6O3S/c1-16(2)34-25(17(3)33(4)5)14-27(31-34)38(36,37)32-26(35)13-23-20-7-6-8-21(20)24(28)12-22(23)18-9-10-30-19(11-18)15-29/h9-12,14,16-17H,6-8,13H2,1-5H3,(H,32,35)
InChIKeyBOTXYOYKYFIFFI-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.70
Rot. Bonds8

About 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide

2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide (PubChem CID 147123193) has the molecular formula C27H31FN6O3S and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide.

Molecular Properties

Compound Name2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
PubChem CID147123193
Molecular FormulaC27H31FN6O3S
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
SMILESCC(c1cc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C#N)c3)cc(F)c3c2CCC3)nn1C(C)C)N(C)C
InChIInChI=1S/C27H31FN6O3S/c1-16(2)34-25(17(3)33(4)5)14-27(31-34)38(36,37)32-26(35)13-23-20-7-6-8-21(20)24(28)12-22(23)18-9-10-30-19(11-18)15-29/h9-12,14,16-17H,6-8,13H2,1-5H3,(H,32,35)
InChIKeyBOTXYOYKYFIFFI-UHFFFAOYSA-N
XLogP3.70
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide with MolForge

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Related Compounds

US11530200, Example 7
CID 155463941
US11530200, Example 9
CID 155464035
US11530200, Example 2
CID 155463940
US11530200, Example 11
CID 155464272
US11530200, Example 30
CID 153337689
US11530200, Example 1
CID 155463817
US11530200, Example 8
CID 155464033
1-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 137509642
1-[5-[(dimethylamino)methyl]-1-ethylpyrazol-3-yl]sulfonyl-3-(7-fluoro-5-pyridin-3-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 137509777
N-[amino-(1-ethylpyrazol-3-yl)-oxo-lambda6-sulfanylidene]-2-[3-(3-fluoro-4-pyridinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]acetamide
CID 146613298
2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[1-(2-methoxy-2-methylpropyl)pyrazol-3-yl]sulfonylacetamide
CID 146786150
2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
CID 146860347

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?
The IUPAC name of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide (CID 147123193) is 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide.
What is the SMILES notation for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?
The canonical SMILES for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide is CC(c1cc(S(=O)(=O)NC(=O)Cc2c(-c3ccnc(C#N)c3)cc(F)c3c2CCC3)nn1C(C)C)N(C)C.
What is the InChIKey of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?
The InChIKey is BOTXYOYKYFIFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S/c1-16(2)34-25(17(3)33(4)5)14-27(31-34)38(36,37)32-26(35)13-23-20-7-6-8-21(20)24(28)12-22(23)18-9-10-30-19(11-18)15-29/h9-12,14,16-17H,6-8,13H2,1-5H3,(H,32,35).
What are the key properties of 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?
2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide has a molecular weight of 538.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-cyano-4-pyridinyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-N-[5-[1-(dimethylamino)ethyl]-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 147123193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).