3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid

C20H21FN4O2 — CID 70660810

IUPAC3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
SMILESCN(c1nc2[nH]c(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H21FN4O2/c1-25(14-5-3-2-4-6-14)19-17(12-7-9-13(21)10-8-12)22-15-11-16(20(26)27)23-18(15)24-19/h7-11,14H,2-6H2,1H3,(H,23,24)(H,26,27)
InChIKeyWAMQQHQJMOIVFQ-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.23
Rot. Bonds4

About 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid

3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid (PubChem CID 70660810) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
PubChem CID70660810
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
SMILESCN(c1nc2[nH]c(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C20H21FN4O2/c1-25(14-5-3-2-4-6-14)19-17(12-7-9-13(21)10-8-12)22-15-11-16(20(26)27)23-18(15)24-19/h7-11,14H,2-6H2,1H3,(H,23,24)(H,26,27)
InChIKeyWAMQQHQJMOIVFQ-UHFFFAOYSA-N
XLogP4.23
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The IUPAC name of 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid (CID 70660810) is 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid is CN(c1nc2[nH]c(C(=O)O)cc2nc1-c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
The InChIKey is WAMQQHQJMOIVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-25(14-5-3-2-4-6-14)19-17(12-7-9-13(21)10-8-12)22-15-11-16(20(26)27)23-18(15)24-19/h7-11,14H,2-6H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid?
3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid has a molecular weight of 368.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(methyl)amino]-2-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid is sourced from PubChem (CID 70660810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).