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

C26H26FN5O2S — CID 162773044

IUPAC3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-n3cccn3)c(F)c1)C2
InChIInChI=1S/C26H26FN5O2S/c1-28-12-10-23(19-6-3-2-4-7-19)25-14-20-17-31(18-21(20)16-29-25)35(33,34)22-8-9-26(24(27)15-22)32-13-5-11-30-32/h2-9,11,13-16,23,28H,10,12,17-18H2,1H3
InChIKeyKNNRGGXYPOISGF-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.85
Rot. Bonds8

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

3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine (PubChem CID 162773044) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
PubChem CID162773044
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-n3cccn3)c(F)c1)C2
InChIInChI=1S/C26H26FN5O2S/c1-28-12-10-23(19-6-3-2-4-7-19)25-14-20-17-31(18-21(20)16-29-25)35(33,34)22-8-9-26(24(27)15-22)32-13-5-11-30-32/h2-9,11,13-16,23,28H,10,12,17-18H2,1H3
InChIKeyKNNRGGXYPOISGF-UHFFFAOYSA-N
XLogP3.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine (CID 162773044) is 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine is CNCCC(c1ccccc1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc(-n3cccn3)c(F)c1)C2.
What is the InChIKey of 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine?
The InChIKey is KNNRGGXYPOISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-28-12-10-23(19-6-3-2-4-7-19)25-14-20-17-31(18-21(20)16-29-25)35(33,34)22-8-9-26(24(27)15-22)32-13-5-11-30-32/h2-9,11,13-16,23,28H,10,12,17-18H2,1H3.
What are the key properties of 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine?
3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine has a molecular weight of 491.59 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoro-4-pyrazol-1-ylphenyl)sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 162773044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).