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

C27H33F2N5O2S — CID 166177745

IUPAC1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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)[C@H]2CCN(C3CC3)CC2(F)F)c2ncccc12
InChIInChI=1S/C27H33F2N5O2S/c1-15-12-22(37-4)20(25(35)32-15)13-31-26(36)23-17(3)34(24-19(23)6-5-10-30-24)16(2)21-9-11-33(18-7-8-18)14-27(21,28)29/h5-6,10,12,16,18,20-21H,7-9,11,13-14H2,1-4H3,(H,31,36)/t16-,20?,21-/m1/s1
InChIKeyOHNCTKHLYJFOFZ-PMYDAVCKSA-N
MW529.66 g/mol
LogP4.62
Rot. Bonds7

About 1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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 166177745) has the molecular formula C27H33F2N5O2S and a molecular weight of 529.66 g/mol. Its IUPAC name is 1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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 CID166177745
Molecular FormulaC27H33F2N5O2S
Molecular Weight529.66 g/mol
Exact Mass529.23
IUPAC Name1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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)[C@H]2CCN(C3CC3)CC2(F)F)c2ncccc12
InChIInChI=1S/C27H33F2N5O2S/c1-15-12-22(37-4)20(25(35)32-15)13-31-26(36)23-17(3)34(24-19(23)6-5-10-30-24)16(2)21-9-11-33(18-7-8-18)14-27(21,28)29/h5-6,10,12,16,18,20-21H,7-9,11,13-14H2,1-4H3,(H,31,36)/t16-,20?,21-/m1/s1
InChIKeyOHNCTKHLYJFOFZ-PMYDAVCKSA-N
XLogP4.62
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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 166177745) is 1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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)[C@H]2CCN(C3CC3)CC2(F)F)c2ncccc12.
What is the InChIKey of 1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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 OHNCTKHLYJFOFZ-PMYDAVCKSA-N. The full InChI is InChI=1S/C27H33F2N5O2S/c1-15-12-22(37-4)20(25(35)32-15)13-31-26(36)23-17(3)34(24-19(23)6-5-10-30-24)16(2)21-9-11-33(18-7-8-18)14-27(21,28)29/h5-6,10,12,16,18,20-21H,7-9,11,13-14H2,1-4H3,(H,31,36)/t16-,20?,21-/m1/s1.
What are the key properties of 1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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 529.66 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(4R)-1-cyclopropyl-3,3-difluoropiperidin-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 166177745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).