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

C19H17F2N3O2S — CID 53161192

IUPAC3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(C2=CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2cccnc21
InChIInChI=1S/C19H17F2N3O2S/c1-23-12-16(15-3-2-8-22-19(15)23)13-6-9-24(10-7-13)27(25,26)18-11-14(20)4-5-17(18)21/h2-6,8,11-12H,7,9-10H2,1H3
InChIKeyBYZZGYSHHDSEKM-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.33
Rot. Bonds3

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

3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 53161192) has the molecular formula C19H17F2N3O2S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
PubChem CID53161192
Molecular FormulaC19H17F2N3O2S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(C2=CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c2cccnc21
InChIInChI=1S/C19H17F2N3O2S/c1-23-12-16(15-3-2-8-22-19(15)23)13-6-9-24(10-7-13)27(25,26)18-11-14(20)4-5-17(18)21/h2-6,8,11-12H,7,9-10H2,1H3
InChIKeyBYZZGYSHHDSEKM-UHFFFAOYSA-N
XLogP3.33
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.33
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-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine (CID 53161192) is 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine is Cn1cc(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-methylpyrrolo[2,3-b]pyridine?
The InChIKey is BYZZGYSHHDSEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2S/c1-23-12-16(15-3-2-8-22-19(15)23)13-6-9-24(10-7-13)27(25,26)18-11-14(20)4-5-17(18)21/h2-6,8,11-12H,7,9-10H2,1H3.
What are the key properties of 3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine?
3-[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 389.43 g/mol, XLogP of 3.33, 3 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-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 53161192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).