3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

C33H30FN7O4S — CID 171614902

IUPAC3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(N2C3CC2CN(c2ccc(-c4c(C#N)cnc5c4c(OCCF)cn5S(=O)(=O)c4ccc(C)cc4)cn2)C3)cn1
InChIInChI=1S/C33H30FN7O4S/c1-21-3-7-27(8-4-21)46(42,43)40-20-28(45-12-11-34)32-31(23(14-35)16-38-33(32)40)22-5-9-29(36-15-22)39-18-25-13-26(19-39)41(25)24-6-10-30(44-2)37-17-24/h3-10,15-17,20,25-26H,11-13,18-19H2,1-2H3
InChIKeyVZZCRUXIOJOCPL-UHFFFAOYSA-N
MW639.71 g/mol
LogP4.73
Rot. Bonds9

About 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile

3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 171614902) has the molecular formula C33H30FN7O4S and a molecular weight of 639.71 g/mol. Its IUPAC name is 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID171614902
Molecular FormulaC33H30FN7O4S
Molecular Weight639.71 g/mol
Exact Mass639.21
IUPAC Name3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCOc1ccc(N2C3CC2CN(c2ccc(-c4c(C#N)cnc5c4c(OCCF)cn5S(=O)(=O)c4ccc(C)cc4)cn2)C3)cn1
InChIInChI=1S/C33H30FN7O4S/c1-21-3-7-27(8-4-21)46(42,43)40-20-28(45-12-11-34)32-31(23(14-35)16-38-33(32)40)22-5-9-29(36-15-22)39-18-25-13-26(19-39)41(25)24-6-10-30(44-2)37-17-24/h3-10,15-17,20,25-26H,11-13,18-19H2,1-2H3
InChIKeyVZZCRUXIOJOCPL-UHFFFAOYSA-N
XLogP4.73
TPSA126.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile 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 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile (CID 171614902) is 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is COc1ccc(N2C3CC2CN(c2ccc(-c4c(C#N)cnc5c4c(OCCF)cn5S(=O)(=O)c4ccc(C)cc4)cn2)C3)cn1.
What is the InChIKey of 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is VZZCRUXIOJOCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O4S/c1-21-3-7-27(8-4-21)46(42,43)40-20-28(45-12-11-34)32-31(23(14-35)16-38-33(32)40)22-5-9-29(36-15-22)39-18-25-13-26(19-39)41(25)24-6-10-30(44-2)37-17-24/h3-10,15-17,20,25-26H,11-13,18-19H2,1-2H3.
What are the key properties of 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile?
3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 639.71 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethoxy)-4-[6-[6-(6-methoxy-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171614902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).