3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

C18H17F3N8O2 — CID 70235070

IUPAC3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESNc1ncccc1NCc1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2N)ccn1
InChIInChI=1S/C18H17F3N8O2/c19-18(20,21)9-31-13-8-27-14(16(23)29-13)17(30)28-10-3-5-24-11(6-10)7-26-12-2-1-4-25-15(12)22/h1-6,8,26H,7,9H2,(H2,22,25)(H2,23,29)(H,24,28,30)
InChIKeyDPUYMFXMDATSOC-UHFFFAOYSA-N
MW434.38 g/mol
LogP2.24
Rot. Bonds7

About 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide

3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 70235070) has the molecular formula C18H17F3N8O2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID70235070
Molecular FormulaC18H17F3N8O2
Molecular Weight434.38 g/mol
Exact Mass434.14
IUPAC Name3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESNc1ncccc1NCc1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2N)ccn1
InChIInChI=1S/C18H17F3N8O2/c19-18(20,21)9-31-13-8-27-14(16(23)29-13)17(30)28-10-3-5-24-11(6-10)7-26-12-2-1-4-25-15(12)22/h1-6,8,26H,7,9H2,(H2,22,25)(H2,23,29)(H,24,28,30)
InChIKeyDPUYMFXMDATSOC-UHFFFAOYSA-N
XLogP2.24
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 70235070) is 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is Nc1ncccc1NCc1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2N)ccn1.
What is the InChIKey of 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is DPUYMFXMDATSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N8O2/c19-18(20,21)9-31-13-8-27-14(16(23)29-13)17(30)28-10-3-5-24-11(6-10)7-26-12-2-1-4-25-15(12)22/h1-6,8,26H,7,9H2,(H2,22,25)(H2,23,29)(H,24,28,30).
What are the key properties of 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 434.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 70235070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).