1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C31H40FN5O3S — CID 142589965

IUPAC1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncc(F)cc12
InChIInChI=1S/C31H40FN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20?,22?/m1/s1
InChIKeyWSDDOMRMKDVMND-HOHBBMLPSA-N
MW581.76 g/mol
LogP5.12
Rot. Bonds9

About 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 142589965) has the molecular formula C31H40FN5O3S and a molecular weight of 581.76 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID142589965
Molecular FormulaC31H40FN5O3S
Molecular Weight581.76 g/mol
Exact Mass581.28
IUPAC Name1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncc(F)cc12
InChIInChI=1S/C31H40FN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20?,22?/m1/s1
InChIKeyWSDDOMRMKDVMND-HOHBBMLPSA-N
XLogP5.12
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.76
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-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-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 142589965) is 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncc(F)cc12.
What is the InChIKey of 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is WSDDOMRMKDVMND-HOHBBMLPSA-N. The full InChI is InChI=1S/C31H40FN5O3S/c1-17-11-27(41-4)26(30(38)35-17)14-34-31(39)28-19(3)37(29-25(28)12-21(32)13-33-29)18(2)20-5-7-22(8-6-20)36-15-24(16-36)40-23-9-10-23/h11-13,18,20,22-24H,5-10,14-16H2,1-4H3,(H,34,39)(H,35,38)/t18-,20?,22?/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 581.76 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-5-fluoro-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 142589965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).