N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

C24H26FN5O5S — CID 155115487

IUPACN-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
SMILESCCOc1ccc([C@]2(C)Cc3nn(-c4ccc(C)cn4)c(NC(=O)CS(C)(=O)=O)c3C(=O)N2)c(F)c1
InChIInChI=1S/C24H26FN5O5S/c1-5-35-15-7-8-16(17(25)10-15)24(3)11-18-21(23(32)28-24)22(27-20(31)13-36(4,33)34)30(29-18)19-9-6-14(2)12-26-19/h6-10,12H,5,11,13H2,1-4H3,(H,27,31)(H,28,32)/t24-/m0/s1
InChIKeyTZAQUJCVIMXUTJ-DEOSSOPVSA-N
MW515.57 g/mol
LogP2.30
Rot. Bonds7

About N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide

N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (PubChem CID 155115487) has the molecular formula C24H26FN5O5S and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
PubChem CID155115487
Molecular FormulaC24H26FN5O5S
Molecular Weight515.57 g/mol
Exact Mass515.16
IUPAC NameN-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide
SMILESCCOc1ccc([C@]2(C)Cc3nn(-c4ccc(C)cn4)c(NC(=O)CS(C)(=O)=O)c3C(=O)N2)c(F)c1
InChIInChI=1S/C24H26FN5O5S/c1-5-35-15-7-8-16(17(25)10-15)24(3)11-18-21(23(32)28-24)22(27-20(31)13-36(4,33)34)30(29-18)19-9-6-14(2)12-26-19/h6-10,12H,5,11,13H2,1-4H3,(H,27,31)(H,28,32)/t24-/m0/s1
InChIKeyTZAQUJCVIMXUTJ-DEOSSOPVSA-N
XLogP2.30
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide (CID 155115487) is N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is CCOc1ccc([C@]2(C)Cc3nn(-c4ccc(C)cn4)c(NC(=O)CS(C)(=O)=O)c3C(=O)N2)c(F)c1.
What is the InChIKey of N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
The InChIKey is TZAQUJCVIMXUTJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26FN5O5S/c1-5-35-15-7-8-16(17(25)10-15)24(3)11-18-21(23(32)28-24)22(27-20(31)13-36(4,33)34)30(29-18)19-9-6-14(2)12-26-19/h6-10,12H,5,11,13H2,1-4H3,(H,27,31)(H,28,32)/t24-/m0/s1.
What are the key properties of N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide?
N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide has a molecular weight of 515.57 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-(4-ethoxy-2-fluorophenyl)-6-methyl-2-(5-methyl-2-pyridinyl)-4-oxo-5,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 155115487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).