3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide

C23H26N6O2 — CID 176706123

IUPAC3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide
SMILESCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC45CCC(O)(CC4)CC5)n3)c2)cn1
InChIInChI=1S/C23H26N6O2/c1-29-14-17(12-26-29)15-3-2-4-16(11-15)18-13-25-20(24)19(27-18)21(30)28-22-5-8-23(31,9-6-22)10-7-22/h2-4,11-14,31H,5-10H2,1H3,(H2,24,25)(H,28,30)
InChIKeyWXHFKBOSADQFMU-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.69
Rot. Bonds4

About 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide

3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide (PubChem CID 176706123) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide
PubChem CID176706123
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide
SMILESCn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC45CCC(O)(CC4)CC5)n3)c2)cn1
InChIInChI=1S/C23H26N6O2/c1-29-14-17(12-26-29)15-3-2-4-16(11-15)18-13-25-20(24)19(27-18)21(30)28-22-5-8-23(31,9-6-22)10-7-22/h2-4,11-14,31H,5-10H2,1H3,(H2,24,25)(H,28,30)
InChIKeyWXHFKBOSADQFMU-UHFFFAOYSA-N
XLogP2.69
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide (CID 176706123) is 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide is Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC45CCC(O)(CC4)CC5)n3)c2)cn1.
What is the InChIKey of 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide?
The InChIKey is WXHFKBOSADQFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-29-14-17(12-26-29)15-3-2-4-16(11-15)18-13-25-20(24)19(27-18)21(30)28-22-5-8-23(31,9-6-22)10-7-22/h2-4,11-14,31H,5-10H2,1H3,(H2,24,25)(H,28,30).
What are the key properties of 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide?
3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[3-(1-methylpyrazol-4-yl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 176706123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).