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

C24H24FN5O3S — CID 176667233

IUPAC7-[(3-fluoro-1-methylazetidin-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)CN(C)C4)c3n2)c2cc[nH]c12
InChIInChI=1S/C24H24FN5O3S/c1-15-8-20(34(3,31)32)19(18-6-7-27-21(15)18)11-30-10-17-5-4-16(9-26)23(22(17)28-30)33-14-24(25)12-29(2)13-24/h4-8,10,27H,11-14H2,1-3H3
InChIKeyBRHGHDXYSQTLDV-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.18
Rot. Bonds6

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

7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile (PubChem CID 176667233) has the molecular formula C24H24FN5O3S and a molecular weight of 481.55 g/mol. Its IUPAC name is 7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile.

Molecular Properties

Compound Name7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile
PubChem CID176667233
Molecular FormulaC24H24FN5O3S
Molecular Weight481.55 g/mol
Exact Mass481.16
IUPAC Name7-[(3-fluoro-1-methylazetidin-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)CN(C)C4)c3n2)c2cc[nH]c12
InChIInChI=1S/C24H24FN5O3S/c1-15-8-20(34(3,31)32)19(18-6-7-27-21(15)18)11-30-10-17-5-4-16(9-26)23(22(17)28-30)33-14-24(25)12-29(2)13-24/h4-8,10,27H,11-14H2,1-3H3
InChIKeyBRHGHDXYSQTLDV-UHFFFAOYSA-N
XLogP3.18
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The IUPAC name of 7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile (CID 176667233) is 7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile.
What is the SMILES notation for 7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The canonical SMILES for 7-[(3-fluoro-1-methylazetidin-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)CN(C)C4)c3n2)c2cc[nH]c12.
What is the InChIKey of 7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
The InChIKey is BRHGHDXYSQTLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3S/c1-15-8-20(34(3,31)32)19(18-6-7-27-21(15)18)11-30-10-17-5-4-16(9-26)23(22(17)28-30)33-14-24(25)12-29(2)13-24/h4-8,10,27H,11-14H2,1-3H3.
What are the key properties of 7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile?
7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile has a molecular weight of 481.55 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-1-methylazetidin-3-yl)methoxy]-2-[(7-methyl-5-methylsulfonyl-1H-indol-4-yl)methyl]indazole-6-carbonitrile is sourced from PubChem (CID 176667233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).