1-[(1R)-1-[1-(3-fluorocyclobutyl)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

C28H36FN5O2S — CID 166177741

IUPAC1-[(1R)-1-[1-(3-fluorocyclobutyl)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(C3CC(F)C3)CC2)c2ncccc12
InChIInChI=1S/C28H36FN5O2S/c1-16-12-24(37-4)23(27(35)32-16)15-31-28(36)25-18(3)34(26-22(25)6-5-9-30-26)17(2)19-7-10-33(11-8-19)21-13-20(29)14-21/h5-6,9,12,17,19-21,23H,7-8,10-11,13-15H2,1-4H3,(H,31,36)/t17-,20?,21?,23?/m1/s1
InChIKeyMVKLWKVPAKHFPT-HGVFIQNNSA-N
MW525.69 g/mol
LogP4.71
Rot. Bonds7

About 1-[(1R)-1-[1-(3-fluorocyclobutyl)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-(3-fluorocyclobutyl)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 166177741) has the molecular formula C28H36FN5O2S and a molecular weight of 525.69 g/mol. Its IUPAC name is 1-[(1R)-1-[1-(3-fluorocyclobutyl)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-(3-fluorocyclobutyl)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 CID166177741
Molecular FormulaC28H36FN5O2S
Molecular Weight525.69 g/mol
Exact Mass525.26
IUPAC Name1-[(1R)-1-[1-(3-fluorocyclobutyl)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(C3CC(F)C3)CC2)c2ncccc12
InChIInChI=1S/C28H36FN5O2S/c1-16-12-24(37-4)23(27(35)32-16)15-31-28(36)25-18(3)34(26-22(25)6-5-9-30-26)17(2)19-7-10-33(11-8-19)21-13-20(29)14-21/h5-6,9,12,17,19-21,23H,7-8,10-11,13-15H2,1-4H3,(H,31,36)/t17-,20?,21?,23?/m1/s1
InChIKeyMVKLWKVPAKHFPT-HGVFIQNNSA-N
XLogP4.71
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-1-[1-(3-fluorocyclobutyl)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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-(3-fluorocyclobutyl)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-(3-fluorocyclobutyl)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 166177741) is 1-[(1R)-1-[1-(3-fluorocyclobutyl)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-(3-fluorocyclobutyl)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-(3-fluorocyclobutyl)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(C3CC(F)C3)CC2)c2ncccc12.
What is the InChIKey of 1-[(1R)-1-[1-(3-fluorocyclobutyl)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 MVKLWKVPAKHFPT-HGVFIQNNSA-N. The full InChI is InChI=1S/C28H36FN5O2S/c1-16-12-24(37-4)23(27(35)32-16)15-31-28(36)25-18(3)34(26-22(25)6-5-9-30-26)17(2)19-7-10-33(11-8-19)21-13-20(29)14-21/h5-6,9,12,17,19-21,23H,7-8,10-11,13-15H2,1-4H3,(H,31,36)/t17-,20?,21?,23?/m1/s1.
What are the key properties of 1-[(1R)-1-[1-(3-fluorocyclobutyl)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-(3-fluorocyclobutyl)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 525.69 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-(3-fluorocyclobutyl)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 166177741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).