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

C28H35F2N5O2S — CID 163286168

IUPAC5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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(F)C3)CC2)c2ncc(F)cc12
InChIInChI=1S/C28H35F2N5O2S/c1-15-9-24(38-4)23(27(36)33-15)12-32-28(37)25-17(3)35(26-22(25)10-19(29)11-31-26)16(2)18-5-7-21(8-6-18)34-13-20(30)14-34/h9-11,16,18,20-21H,5-8,12-14H2,1-4H3,(H,32,37)(H,33,36)/t16-,18?,21?/m1/s1
InChIKeyQBVOYOXYZCSLCD-SRWJYRBRSA-N
MW543.68 g/mol
LogP4.91
Rot. Bonds7

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

5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 163286168) has the molecular formula C28H35F2N5O2S and a molecular weight of 543.68 g/mol. Its IUPAC name is 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID163286168
Molecular FormulaC28H35F2N5O2S
Molecular Weight543.68 g/mol
Exact Mass543.25
IUPAC Name5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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(F)C3)CC2)c2ncc(F)cc12
InChIInChI=1S/C28H35F2N5O2S/c1-15-9-24(38-4)23(27(36)33-15)12-32-28(37)25-17(3)35(26-22(25)10-19(29)11-31-26)16(2)18-5-7-21(8-6-18)34-13-20(30)14-34/h9-11,16,18,20-21H,5-8,12-14H2,1-4H3,(H,32,37)(H,33,36)/t16-,18?,21?/m1/s1
InChIKeyQBVOYOXYZCSLCD-SRWJYRBRSA-N
XLogP4.91
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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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Launch Full Analysis

Related Compounds

1-(5-Fluoropentyl)-N-(1-methyl-1-phenylethyl)-1H-pyrrolo(2,3-b)pyridine-3-carboxamide
CID 129532613
Ezh2-IN-6
CID 142589959
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
7-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-6-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 156010601
5-chloro-1-[(1R)-1-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 156013584
[2-(3-Fluoro-2-methyl-benzyl)-1-phenyl-4-propyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-yl-methanone
CID 56672195
[2-[(3-Fluoro-2-methylphenyl)methyl]-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-ylmethanone
CID 56675580
Ex. Cpd. 40
CID 134164089
US11459315, Example 25
CID 166177700
US11459315, Example 27 (isomer 1)
CID 166177702
US11459315, Example 28 (isomer 1)
CID 166177703
US11459315, Example 58
CID 166177733

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 163286168) is 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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(F)C3)CC2)c2ncc(F)cc12.
What is the InChIKey of 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is QBVOYOXYZCSLCD-SRWJYRBRSA-N. The full InChI is InChI=1S/C28H35F2N5O2S/c1-15-9-24(38-4)23(27(36)33-15)12-32-28(37)25-17(3)35(26-22(25)10-19(29)11-31-26)16(2)18-5-7-21(8-6-18)34-13-20(30)14-34/h9-11,16,18,20-21H,5-8,12-14H2,1-4H3,(H,32,37)(H,33,36)/t16-,18?,21?/m1/s1.
What are the key properties of 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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 543.68 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(1R)-1-[4-(3-fluoroazetidin-1-yl)cyclohexyl]ethyl]-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 163286168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).