3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C18H27ClF3N5O3 — CID 45255607

IUPAC3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(C)c1nc(N)c(C(=O)NC2CCCCC2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26ClN5O.C2HF3O2/c1-10(2)9-22(3)15-13(17)20-12(14(18)21-15)16(23)19-11-7-5-4-6-8-11;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3,(H2,18,21)(H,19,23);(H,6,7)
InChIKeyDSOUJRQSUGONOS-UHFFFAOYSA-N
MW453.89 g/mol
LogP3.50
Rot. Bonds5

About 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 45255607) has the molecular formula C18H27ClF3N5O3 and a molecular weight of 453.89 g/mol. Its IUPAC name is 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID45255607
Molecular FormulaC18H27ClF3N5O3
Molecular Weight453.89 g/mol
Exact Mass453.18
IUPAC Name3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN(C)c1nc(N)c(C(=O)NC2CCCCC2)nc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26ClN5O.C2HF3O2/c1-10(2)9-22(3)15-13(17)20-12(14(18)21-15)16(23)19-11-7-5-4-6-8-11;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3,(H2,18,21)(H,19,23);(H,6,7)
InChIKeyDSOUJRQSUGONOS-UHFFFAOYSA-N
XLogP3.50
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 45255607) is 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CN(C)c1nc(N)c(C(=O)NC2CCCCC2)nc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DSOUJRQSUGONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN5O.C2HF3O2/c1-10(2)9-22(3)15-13(17)20-12(14(18)21-15)16(23)19-11-7-5-4-6-8-11;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3,(H2,18,21)(H,19,23);(H,6,7).
What are the key properties of 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 453.89 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-cyclohexyl-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45255607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).