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

C18H16F3N7O2 — CID 70235303

IUPACN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESNc1ncccc1NCc1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccn1
InChIInChI=1S/C18H16F3N7O2/c19-18(20,21)10-30-15-9-26-14(8-27-15)17(29)28-11-3-5-23-12(6-11)7-25-13-2-1-4-24-16(13)22/h1-6,8-9,25H,7,10H2,(H2,22,24)(H,23,28,29)
InChIKeyLKXTVPIPTGHCBS-UHFFFAOYSA-N
MW419.37 g/mol
LogP2.65
Rot. Bonds7

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

N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (PubChem CID 70235303) has the molecular formula C18H16F3N7O2 and a molecular weight of 419.37 g/mol. Its IUPAC name is N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
PubChem CID70235303
Molecular FormulaC18H16F3N7O2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC NameN-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide
SMILESNc1ncccc1NCc1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccn1
InChIInChI=1S/C18H16F3N7O2/c19-18(20,21)10-30-15-9-26-14(8-27-15)17(29)28-11-3-5-23-12(6-11)7-25-13-2-1-4-24-16(13)22/h1-6,8-9,25H,7,10H2,(H2,22,24)(H,23,28,29)
InChIKeyLKXTVPIPTGHCBS-UHFFFAOYSA-N
XLogP2.65
TPSA127.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The IUPAC name of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide (CID 70235303) is N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The canonical SMILES for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is Nc1ncccc1NCc1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccn1.
What is the InChIKey of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
The InChIKey is LKXTVPIPTGHCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O2/c19-18(20,21)10-30-15-9-26-14(8-27-15)17(29)28-11-3-5-23-12(6-11)7-25-13-2-1-4-24-16(13)22/h1-6,8-9,25H,7,10H2,(H2,22,24)(H,23,28,29).
What are the key properties of N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide?
N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide has a molecular weight of 419.37 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2-amino-3-pyridinyl)amino]methyl]-4-pyridinyl]-5-(2,2,2-trifluoroethoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 70235303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).