1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C26H33F2N5O2S — CID 166177734

IUPAC1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)F)CC2)c2ncccc12
InChIInChI=1S/C26H33F2N5O2S/c1-15-12-21(36-4)20(25(34)31-15)13-30-26(35)23-17(3)33(24-19(23)6-5-9-29-24)16(2)18-7-10-32(11-8-18)14-22(27)28/h5-6,9,12,16,18,20,22H,7-8,10-11,13-14H2,1-4H3,(H,30,35)/t16-,20?/m1/s1
InChIKeyWMWYDDSHTFSIBK-QRIPLOBPSA-N
MW517.65 g/mol
LogP4.48
Rot. Bonds8

About 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 166177734) has the molecular formula C26H33F2N5O2S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID166177734
Molecular FormulaC26H33F2N5O2S
Molecular Weight517.65 g/mol
Exact Mass517.23
IUPAC Name1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)F)CC2)c2ncccc12
InChIInChI=1S/C26H33F2N5O2S/c1-15-12-21(36-4)20(25(34)31-15)13-30-26(35)23-17(3)33(24-19(23)6-5-9-29-24)16(2)18-7-10-32(11-8-18)14-22(27)28/h5-6,9,12,16,18,20,22H,7-8,10-11,13-14H2,1-4H3,(H,30,35)/t16-,20?/m1/s1
InChIKeyWMWYDDSHTFSIBK-QRIPLOBPSA-N
XLogP4.48
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide 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-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 166177734) is 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CSC1=CC(C)=NC(=O)C1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)F)CC2)c2ncccc12.
What is the InChIKey of 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is WMWYDDSHTFSIBK-QRIPLOBPSA-N. The full InChI is InChI=1S/C26H33F2N5O2S/c1-15-12-21(36-4)20(25(34)31-15)13-30-26(35)23-17(3)33(24-19(23)6-5-9-29-24)16(2)18-7-10-32(11-8-18)14-22(27)28/h5-6,9,12,16,18,20,22H,7-8,10-11,13-14H2,1-4H3,(H,30,35)/t16-,20?/m1/s1.
What are the key properties of 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-(2,2-difluoroethyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 166177734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).