3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C21H22F3N5O2 — CID 156610420

IUPAC3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCc1cnc(C(=O)NC2CC3CCC(C2)N3C(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C21H22F3N5O2/c1-12-10-26-18(11-25-12)19(30)27-15-8-16-5-6-17(9-15)29(16)20(31)28-14-4-2-3-13(7-14)21(22,23)24/h2-4,7,10-11,15-17H,5-6,8-9H2,1H3,(H,27,30)(H,28,31)
InChIKeyLYGRVKIXWRFYKC-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.76
Rot. Bonds3

About 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 156610420) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID156610420
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCc1cnc(C(=O)NC2CC3CCC(C2)N3C(=O)Nc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C21H22F3N5O2/c1-12-10-26-18(11-25-12)19(30)27-15-8-16-5-6-17(9-15)29(16)20(31)28-14-4-2-3-13(7-14)21(22,23)24/h2-4,7,10-11,15-17H,5-6,8-9H2,1H3,(H,27,30)(H,28,31)
InChIKeyLYGRVKIXWRFYKC-UHFFFAOYSA-N
XLogP3.76
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 156610420) is 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is Cc1cnc(C(=O)NC2CC3CCC(C2)N3C(=O)Nc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is LYGRVKIXWRFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-12-10-26-18(11-25-12)19(30)27-15-8-16-5-6-17(9-15)29(16)20(31)28-14-4-2-3-13(7-14)21(22,23)24/h2-4,7,10-11,15-17H,5-6,8-9H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylpyrazine-2-carbonyl)amino]-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 156610420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).