5-chloro-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

C28H35ClFN5O2S — CID 163286169

IUPAC5-chloro-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(Cl)cc12
InChIInChI=1S/C28H35ClFN5O2S/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
InChIKeyKKCHTYBYYWQGRC-SRWJYRBRSA-N
MW560.14 g/mol
LogP5.42
Rot. Bonds7

About 5-chloro-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-chloro-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 163286169) has the molecular formula C28H35ClFN5O2S and a molecular weight of 560.14 g/mol. Its IUPAC name is 5-chloro-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-chloro-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 CID163286169
Molecular FormulaC28H35ClFN5O2S
Molecular Weight560.14 g/mol
Exact Mass559.22
IUPAC Name5-chloro-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(Cl)cc12
InChIInChI=1S/C28H35ClFN5O2S/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
InChIKeyKKCHTYBYYWQGRC-SRWJYRBRSA-N
XLogP5.42
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-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-chloro-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 163286169) is 5-chloro-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-chloro-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-chloro-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(Cl)cc12.
What is the InChIKey of 5-chloro-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 KKCHTYBYYWQGRC-SRWJYRBRSA-N. The full InChI is InChI=1S/C28H35ClFN5O2S/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-chloro-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-chloro-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 560.14 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 163286169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).