3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C14H20ClF3N6O3 — CID 87331878

IUPAC3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC[C@@H]1CNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19ClN6O.C2HF3O2/c1-2-19-5-3-4-7(19)6-16-12(20)8-10(14)18-11(15)9(13)17-8;3-2(4,5)1(6)7/h7H,2-6H2,1H3,(H,16,20)(H4,14,15,18);(H,6,7)/t7-;/m1./s1
InChIKeyHRKSUPVFXBIQRQ-OGFXRTJISA-N
MW412.80 g/mol
LogP1.14
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87331878) has the molecular formula C14H20ClF3N6O3 and a molecular weight of 412.80 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87331878
Molecular FormulaC14H20ClF3N6O3
Molecular Weight412.80 g/mol
Exact Mass412.12
IUPAC Name3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1CCC[C@@H]1CNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19ClN6O.C2HF3O2/c1-2-19-5-3-4-7(19)6-16-12(20)8-10(14)18-11(15)9(13)17-8;3-2(4,5)1(6)7/h7H,2-6H2,1H3,(H,16,20)(H4,14,15,18);(H,6,7)/t7-;/m1./s1
InChIKeyHRKSUPVFXBIQRQ-OGFXRTJISA-N
XLogP1.14
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87331878) is 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCN1CCC[C@@H]1CNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HRKSUPVFXBIQRQ-OGFXRTJISA-N. The full InChI is InChI=1S/C12H19ClN6O.C2HF3O2/c1-2-19-5-3-4-7(19)6-16-12(20)8-10(14)18-11(15)9(13)17-8;3-2(4,5)1(6)7/h7H,2-6H2,1H3,(H,16,20)(H4,14,15,18);(H,6,7)/t7-;/m1./s1.
What are the key properties of 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 412.80 g/mol, XLogP of 1.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87331878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).