2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine

C22H22F2N4O2S — CID 123309593

IUPAC2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine
SMILESCc1cc(F)c2c(S(=O)(=O)CCN)cn(Cc3ccc(-c4cnn(C)c4)cc3F)c2c1
InChIInChI=1S/C22H22F2N4O2S/c1-14-7-19(24)22-20(8-14)28(13-21(22)31(29,30)6-5-25)12-16-4-3-15(9-18(16)23)17-10-26-27(2)11-17/h3-4,7-11,13H,5-6,12,25H2,1-2H3
InChIKeyCXTCNQXJXMIGFH-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.41
Rot. Bonds6

About 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine

2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine (PubChem CID 123309593) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine.

Molecular Properties

Compound Name2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine
PubChem CID123309593
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine
SMILESCc1cc(F)c2c(S(=O)(=O)CCN)cn(Cc3ccc(-c4cnn(C)c4)cc3F)c2c1
InChIInChI=1S/C22H22F2N4O2S/c1-14-7-19(24)22-20(8-14)28(13-21(22)31(29,30)6-5-25)12-16-4-3-15(9-18(16)23)17-10-26-27(2)11-17/h3-4,7-11,13H,5-6,12,25H2,1-2H3
InChIKeyCXTCNQXJXMIGFH-UHFFFAOYSA-N
XLogP3.41
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine?
The IUPAC name of 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine (CID 123309593) is 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine.
What is the SMILES notation for 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine?
The canonical SMILES for 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine is Cc1cc(F)c2c(S(=O)(=O)CCN)cn(Cc3ccc(-c4cnn(C)c4)cc3F)c2c1.
What is the InChIKey of 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine?
The InChIKey is CXTCNQXJXMIGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-14-7-19(24)22-20(8-14)28(13-21(22)31(29,30)6-5-25)12-16-4-3-15(9-18(16)23)17-10-26-27(2)11-17/h3-4,7-11,13H,5-6,12,25H2,1-2H3.
What are the key properties of 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine?
2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine has a molecular weight of 444.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methylindol-3-yl]sulfonylethanamine is sourced from PubChem (CID 123309593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).