5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide

C20H23F2N7O3 — CID 123520930

IUPAC5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide
SMILESCN1C(=O)COc2ccc(Nc3nc(NC4CCCC(F)(F)C4N)cnc3C(N)=O)cc21
InChIInChI=1S/C20H23F2N7O3/c1-29-12-7-10(4-5-13(12)32-9-15(29)30)26-19-16(18(24)31)25-8-14(28-19)27-11-3-2-6-20(21,22)17(11)23/h4-5,7-8,11,17H,2-3,6,9,23H2,1H3,(H2,24,31)(H2,26,27,28)
InChIKeyQWQFRXGIHQQPNG-UHFFFAOYSA-N
MW447.45 g/mol
LogP1.60
Rot. Bonds5

About 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide

5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide (PubChem CID 123520930) has the molecular formula C20H23F2N7O3 and a molecular weight of 447.45 g/mol. Its IUPAC name is 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide
PubChem CID123520930
Molecular FormulaC20H23F2N7O3
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide
SMILESCN1C(=O)COc2ccc(Nc3nc(NC4CCCC(F)(F)C4N)cnc3C(N)=O)cc21
InChIInChI=1S/C20H23F2N7O3/c1-29-12-7-10(4-5-13(12)32-9-15(29)30)26-19-16(18(24)31)25-8-14(28-19)27-11-3-2-6-20(21,22)17(11)23/h4-5,7-8,11,17H,2-3,6,9,23H2,1H3,(H2,24,31)(H2,26,27,28)
InChIKeyQWQFRXGIHQQPNG-UHFFFAOYSA-N
XLogP1.60
TPSA148.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide (CID 123520930) is 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide is CN1C(=O)COc2ccc(Nc3nc(NC4CCCC(F)(F)C4N)cnc3C(N)=O)cc21.
What is the InChIKey of 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide?
The InChIKey is QWQFRXGIHQQPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O3/c1-29-12-7-10(4-5-13(12)32-9-15(29)30)26-19-16(18(24)31)25-8-14(28-19)27-11-3-2-6-20(21,22)17(11)23/h4-5,7-8,11,17H,2-3,6,9,23H2,1H3,(H2,24,31)(H2,26,27,28).
What are the key properties of 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide?
5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 123520930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).