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

C24H26FN5O2S — CID 118676608

IUPAC1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1cccc(F)c1
InChIInChI=1S/C24H26FN5O2S/c1-17-11-19(16-30(17)33(31,32)10-8-18-3-2-4-21(25)12-18)15-29-9-7-23-24(29)6-5-22(28-23)20-13-26-27-14-20/h2-7,9,12-14,17,19H,8,10-11,15-16H2,1H3,(H,26,27)/t17-,19+/m1/s1
InChIKeyJGRBSUSAJUMHMS-MJGOQNOKSA-N
MW467.57 g/mol
LogP3.85
Rot. Bonds7

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

1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118676608) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118676608
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESC[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1cccc(F)c1
InChIInChI=1S/C24H26FN5O2S/c1-17-11-19(16-30(17)33(31,32)10-8-18-3-2-4-21(25)12-18)15-29-9-7-23-24(29)6-5-22(28-23)20-13-26-27-14-20/h2-7,9,12-14,17,19H,8,10-11,15-16H2,1H3,(H,26,27)/t17-,19+/m1/s1
InChIKeyJGRBSUSAJUMHMS-MJGOQNOKSA-N
XLogP3.85
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118676608) is 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is C[C@@H]1C[C@@H](Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)CCc1cccc(F)c1.
What is the InChIKey of 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is JGRBSUSAJUMHMS-MJGOQNOKSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-17-11-19(16-30(17)33(31,32)10-8-18-3-2-4-21(25)12-18)15-29-9-7-23-24(29)6-5-22(28-23)20-13-26-27-14-20/h2-7,9,12-14,17,19H,8,10-11,15-16H2,1H3,(H,26,27)/t17-,19+/m1/s1.
What are the key properties of 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 467.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-1-[2-(3-fluorophenyl)ethylsulfonyl]-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).