7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine

C30H22F2N4O2S — CID 11555670

IUPAC7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine
SMILESCc1nn(-c2ccc3ccnc(N)c3c2)c2c(F)c(-c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)ccc12
InChIInChI=1S/C30H22F2N4O2S/c1-17-21-11-12-24(23-10-8-19(15-26(23)31)22-5-3-4-6-27(22)39(2,37)38)28(32)29(21)36(35-17)20-9-7-18-13-14-34-30(33)25(18)16-20/h3-16H,1-2H3,(H2,33,34)
InChIKeyUFDATOYMLSSHEB-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.48
Rot. Bonds4

About 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine

7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine (PubChem CID 11555670) has the molecular formula C30H22F2N4O2S and a molecular weight of 540.60 g/mol. Its IUPAC name is 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine.

Molecular Properties

Compound Name7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine
PubChem CID11555670
Molecular FormulaC30H22F2N4O2S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Name7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine
SMILESCc1nn(-c2ccc3ccnc(N)c3c2)c2c(F)c(-c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)ccc12
InChIInChI=1S/C30H22F2N4O2S/c1-17-21-11-12-24(23-10-8-19(15-26(23)31)22-5-3-4-6-27(22)39(2,37)38)28(32)29(21)36(35-17)20-9-7-18-13-14-34-30(33)25(18)16-20/h3-16H,1-2H3,(H2,33,34)
InChIKeyUFDATOYMLSSHEB-UHFFFAOYSA-N
XLogP6.48
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine?
The IUPAC name of 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine (CID 11555670) is 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine.
What is the SMILES notation for 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine?
The canonical SMILES for 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine is Cc1nn(-c2ccc3ccnc(N)c3c2)c2c(F)c(-c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)ccc12.
What is the InChIKey of 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine?
The InChIKey is UFDATOYMLSSHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N4O2S/c1-17-21-11-12-24(23-10-8-19(15-26(23)31)22-5-3-4-6-27(22)39(2,37)38)28(32)29(21)36(35-17)20-9-7-18-13-14-34-30(33)25(18)16-20/h3-16H,1-2H3,(H2,33,34).
What are the key properties of 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine?
7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine has a molecular weight of 540.60 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-fluoro-6-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-methylindazol-1-yl]isoquinolin-1-amine is sourced from PubChem (CID 11555670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).