2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine

C25H24FN5O2S — CID 166627455

IUPAC2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine
SMILESCNCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-n3cccn3)c(F)c1)C2
InChIInChI=1S/C25H24FN5O2S/c1-27-15-22(18-6-3-2-4-7-18)24-12-19-16-30(17-20(19)14-28-24)34(32,33)21-8-9-25(23(26)13-21)31-11-5-10-29-31/h2-14,22,27H,15-17H2,1H3
InChIKeyPPXTVIJSRFXYPB-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.46
Rot. Bonds7

About 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine

2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine (PubChem CID 166627455) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine
PubChem CID166627455
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine
SMILESCNCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-n3cccn3)c(F)c1)C2
InChIInChI=1S/C25H24FN5O2S/c1-27-15-22(18-6-3-2-4-7-18)24-12-19-16-30(17-20(19)14-28-24)34(32,33)21-8-9-25(23(26)13-21)31-11-5-10-29-31/h2-14,22,27H,15-17H2,1H3
InChIKeyPPXTVIJSRFXYPB-UHFFFAOYSA-N
XLogP3.46
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine?
The IUPAC name of 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine (CID 166627455) is 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine.
What is the SMILES notation for 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine?
The canonical SMILES for 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine is CNCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-n3cccn3)c(F)c1)C2.
What is the InChIKey of 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine?
The InChIKey is PPXTVIJSRFXYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-27-15-22(18-6-3-2-4-7-18)24-12-19-16-30(17-20(19)14-28-24)34(32,33)21-8-9-25(23(26)13-21)31-11-5-10-29-31/h2-14,22,27H,15-17H2,1H3.
What are the key properties of 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine?
2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine has a molecular weight of 477.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine is sourced from PubChem (CID 166627455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).