7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile

C23H22FN5O3S — CID 176667320

IUPAC7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
SMILESCc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OCC4(F)CNC4)c3n2)c2cc[nH]c12
InChIInChI=1S/C23H22FN5O3S/c1-14-7-19(33(2,30)31)18(17-5-6-27-20(14)17)10-29-9-16-4-3-15(8-25)22(21(16)28-29)32-13-23(24)11-26-12-23/h3-7,9,26-27H,10-13H2,1-2H3
InChIKeyCQYYOBNFTZJKHJ-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.84
Rot. Bonds6

About 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile

7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile (PubChem CID 176667320) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile.

Molecular Properties

Compound Name7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
PubChem CID176667320
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC Name7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
SMILESCc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OCC4(F)CNC4)c3n2)c2cc[nH]c12
InChIInChI=1S/C23H22FN5O3S/c1-14-7-19(33(2,30)31)18(17-5-6-27-20(14)17)10-29-9-16-4-3-15(8-25)22(21(16)28-29)32-13-23(24)11-26-12-23/h3-7,9,26-27H,10-13H2,1-2H3
InChIKeyCQYYOBNFTZJKHJ-UHFFFAOYSA-N
XLogP2.84
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The IUPAC name of 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile (CID 176667320) is 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile.
What is the SMILES notation for 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The canonical SMILES for 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile is Cc1cc(S(C)(=O)=O)c(Cn2cc3ccc(C#N)c(OCC4(F)CNC4)c3n2)c2cc[nH]c12.
What is the InChIKey of 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The InChIKey is CQYYOBNFTZJKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-14-7-19(33(2,30)31)18(17-5-6-27-20(14)17)10-29-9-16-4-3-15(8-25)22(21(16)28-29)32-13-23(24)11-26-12-23/h3-7,9,26-27H,10-13H2,1-2H3.
What are the key properties of 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile has a molecular weight of 467.53 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoroazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile is sourced from PubChem (CID 176667320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).