4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

C21H20F2N4O4S — CID 53341613

IUPAC4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CC=C1c1cnc(Cn2ccc3c(F)c(S(C)(=O)=O)c(F)cc32)cn1
InChIInChI=1S/C21H20F2N4O4S/c1-12-10-27(21(28)29)6-3-14(12)17-9-24-13(8-25-17)11-26-5-4-15-18(26)7-16(22)20(19(15)23)32(2,30)31/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,28,29)
InChIKeySVMHYSZDHMMBOX-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.17
Rot. Bonds4

About 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 53341613) has the molecular formula C21H20F2N4O4S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID53341613
Molecular FormulaC21H20F2N4O4S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CC=C1c1cnc(Cn2ccc3c(F)c(S(C)(=O)=O)c(F)cc32)cn1
InChIInChI=1S/C21H20F2N4O4S/c1-12-10-27(21(28)29)6-3-14(12)17-9-24-13(8-25-17)11-26-5-4-15-18(26)7-16(22)20(19(15)23)32(2,30)31/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,28,29)
InChIKeySVMHYSZDHMMBOX-UHFFFAOYSA-N
XLogP3.17
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 53341613) is 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC1CN(C(=O)O)CC=C1c1cnc(Cn2ccc3c(F)c(S(C)(=O)=O)c(F)cc32)cn1.
What is the InChIKey of 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is SVMHYSZDHMMBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4S/c1-12-10-27(21(28)29)6-3-14(12)17-9-24-13(8-25-17)11-26-5-4-15-18(26)7-16(22)20(19(15)23)32(2,30)31/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,28,29).
What are the key properties of 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 462.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4,6-difluoro-5-methylsulfonylindol-1-yl)methyl]pyrazin-2-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 53341613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).