1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

C23H23F2N5O2S — CID 118676737

IUPAC1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccc(C(F)F)cc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C23H23F2N5O2S/c24-23(25)17-1-3-19(4-2-17)33(31,32)30-11-7-16(8-12-30)15-29-10-9-21-22(29)6-5-20(28-21)18-13-26-27-14-18/h1-6,9-10,13-14,16,23H,7-8,11-12,15H2,(H,26,27)
InChIKeyDCAOIMQBZQHERI-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.46
Rot. Bonds6

About 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine

1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 118676737) has the molecular formula C23H23F2N5O2S and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID118676737
Molecular FormulaC23H23F2N5O2S
Molecular Weight471.53 g/mol
Exact Mass471.15
IUPAC Name1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESO=S(=O)(c1ccc(C(F)F)cc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C23H23F2N5O2S/c24-23(25)17-1-3-19(4-2-17)33(31,32)30-11-7-16(8-12-30)15-29-10-9-21-22(29)6-5-20(28-21)18-13-26-27-14-18/h1-6,9-10,13-14,16,23H,7-8,11-12,15H2,(H,26,27)
InChIKeyDCAOIMQBZQHERI-UHFFFAOYSA-N
XLogP4.46
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 118676737) is 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is O=S(=O)(c1ccc(C(F)F)cc1)N1CCC(Cn2ccc3nc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is DCAOIMQBZQHERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O2S/c24-23(25)17-1-3-19(4-2-17)33(31,32)30-11-7-16(8-12-30)15-29-10-9-21-22(29)6-5-20(28-21)18-13-26-27-14-18/h1-6,9-10,13-14,16,23H,7-8,11-12,15H2,(H,26,27).
What are the key properties of 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 471.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(difluoromethyl)phenyl]sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).