1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

C22H21F2N5O2S — CID 118681858

IUPAC1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C22H21F2N5O2S/c1-14-8-15(13-29(14)32(30,31)22-9-17(23)2-3-18(22)24)12-28-7-6-20-21(28)5-4-19(27-20)16-10-25-26-11-16/h2-7,9-11,14-15H,8,12-13H2,1H3,(H,25,26)/t14-,15?/m0/s1
InChIKeyARYRSJNAJAQFMX-MLCCFXAWSA-N
MW457.51 g/mol
LogP3.80
Rot. Bonds5

About 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118681858) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118681858
Molecular FormulaC22H21F2N5O2S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C22H21F2N5O2S/c1-14-8-15(13-29(14)32(30,31)22-9-17(23)2-3-18(22)24)12-28-7-6-20-21(28)5-4-19(27-20)16-10-25-26-11-16/h2-7,9-11,14-15H,8,12-13H2,1H3,(H,25,26)/t14-,15?/m0/s1
InChIKeyARYRSJNAJAQFMX-MLCCFXAWSA-N
XLogP3.80
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118681858) is 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is C[C@H]1CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is ARYRSJNAJAQFMX-MLCCFXAWSA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c1-14-8-15(13-29(14)32(30,31)22-9-17(23)2-3-18(22)24)12-28-7-6-20-21(28)5-4-19(27-20)16-10-25-26-11-16/h2-7,9-11,14-15H,8,12-13H2,1H3,(H,25,26)/t14-,15?/m0/s1.
What are the key properties of 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 457.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-1-(2,5-difluorophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118681858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).