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

C23H23F2N5O2S — CID 118676711

IUPAC1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F
InChIInChI=1S/C23H23F2N5O2S/c1-23(2)10-15(14-30(23)33(31,32)21-5-3-4-17(24)22(21)25)13-29-9-8-19-20(29)7-6-18(28-19)16-11-26-27-12-16/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,26,27)
InChIKeyKAULQCYWVKFXMO-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.19
Rot. Bonds5

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

1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118676711) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118676711
Molecular FormulaC23H23F2N5O2S
Molecular Weight471.53 g/mol
Exact Mass471.15
IUPAC Name1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESCC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F
InChIInChI=1S/C23H23F2N5O2S/c1-23(2)10-15(14-30(23)33(31,32)21-5-3-4-17(24)22(21)25)13-29-9-8-19-20(29)7-6-18(28-19)16-11-26-27-12-16/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,26,27)
InChIKeyKAULQCYWVKFXMO-UHFFFAOYSA-N
XLogP4.19
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118676711) is 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is CC1(C)CC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1cccc(F)c1F.
What is the InChIKey of 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is KAULQCYWVKFXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c1-23(2)10-15(14-30(23)33(31,32)21-5-3-4-17(24)22(21)25)13-29-9-8-19-20(29)7-6-18(28-19)16-11-26-27-12-16/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,26,27).
What are the key properties of 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 471.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,3-difluorophenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).