1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea

C26H24F3N5O3S — CID 156576770

IUPAC1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1cn(S(=O)(=O)Cc2ccccc2)c2ncc(F)cc12
InChIInChI=1S/C26H24F3N5O3S/c27-19-12-21-23(15-34(24(21)31-13-19)38(36,37)16-17-4-2-1-3-5-17)33-25(35)32-20-6-7-22(30-14-20)18-8-10-26(28,29)11-9-18/h1-7,12-15,18H,8-11,16H2,(H2,32,33,35)
InChIKeyATVLHSOBMYSXDO-UHFFFAOYSA-N
MW543.57 g/mol
LogP5.89
Rot. Bonds6

About 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea

1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (PubChem CID 156576770) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
PubChem CID156576770
Molecular FormulaC26H24F3N5O3S
Molecular Weight543.57 g/mol
Exact Mass543.16
IUPAC Name1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1cn(S(=O)(=O)Cc2ccccc2)c2ncc(F)cc12
InChIInChI=1S/C26H24F3N5O3S/c27-19-12-21-23(15-34(24(21)31-13-19)38(36,37)16-17-4-2-1-3-5-17)33-25(35)32-20-6-7-22(30-14-20)18-8-10-26(28,29)11-9-18/h1-7,12-15,18H,8-11,16H2,(H2,32,33,35)
InChIKeyATVLHSOBMYSXDO-UHFFFAOYSA-N
XLogP5.89
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The IUPAC name of 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea (CID 156576770) is 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The canonical SMILES for 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is O=C(Nc1ccc(C2CCC(F)(F)CC2)nc1)Nc1cn(S(=O)(=O)Cc2ccccc2)c2ncc(F)cc12.
What is the InChIKey of 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
The InChIKey is ATVLHSOBMYSXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c27-19-12-21-23(15-34(24(21)31-13-19)38(36,37)16-17-4-2-1-3-5-17)33-25(35)32-20-6-7-22(30-14-20)18-8-10-26(28,29)11-9-18/h1-7,12-15,18H,8-11,16H2,(H2,32,33,35).
What are the key properties of 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea?
1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea has a molecular weight of 543.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-3-[6-(4,4-difluorocyclohexyl)-3-pyridinyl]urea is sourced from PubChem (CID 156576770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).