3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine

C21H21F2N3O2S — CID 71840194

IUPAC3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2cccnc21
InChIInChI=1S/C21H21F2N3O2S/c1-2-10-25-14-18(17-4-3-9-24-21(17)25)15-7-11-26(12-8-15)29(27,28)20-13-16(22)5-6-19(20)23/h3-7,9,13-14H,2,8,10-12H2,1H3
InChIKeyKFNVLVPRVQSQFM-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.20
Rot. Bonds5

About 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine

3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine (PubChem CID 71840194) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine
PubChem CID71840194
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2cccnc21
InChIInChI=1S/C21H21F2N3O2S/c1-2-10-25-14-18(17-4-3-9-24-21(17)25)15-7-11-26(12-8-15)29(27,28)20-13-16(22)5-6-19(20)23/h3-7,9,13-14H,2,8,10-12H2,1H3
InChIKeyKFNVLVPRVQSQFM-UHFFFAOYSA-N
XLogP4.20
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine (CID 71840194) is 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine is CCCn1cc(C2=CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2cccnc21.
What is the InChIKey of 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine?
The InChIKey is KFNVLVPRVQSQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-2-10-25-14-18(17-4-3-9-24-21(17)25)15-7-11-26(12-8-15)29(27,28)20-13-16(22)5-6-19(20)23/h3-7,9,13-14H,2,8,10-12H2,1H3.
What are the key properties of 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine?
3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine has a molecular weight of 417.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71840194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).