5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide

C21H24F2N6O2 — CID 147401933

IUPAC5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C21H24F2N6O2/c22-21(23)7-1-2-15(18(21)24)28-16-10-26-17(19(25)31)20(29-16)27-13-5-3-12-9-14(30)6-4-11(12)8-13/h3,5,8,10,15,18H,1-2,4,6-7,9,24H2,(H2,25,31)(H2,27,28,29)/t15-,18-/m1/s1
InChIKeyDOXSNIHGOUNQKI-CRAIPNDOSA-N
MW430.46 g/mol
LogP2.30
Rot. Bonds5

About 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide

5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide (PubChem CID 147401933) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide
PubChem CID147401933
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide
SMILESNC(=O)c1ncc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2c(c1)CCC(=O)C2
InChIInChI=1S/C21H24F2N6O2/c22-21(23)7-1-2-15(18(21)24)28-16-10-26-17(19(25)31)20(29-16)27-13-5-3-12-9-14(30)6-4-11(12)8-13/h3,5,8,10,15,18H,1-2,4,6-7,9,24H2,(H2,25,31)(H2,27,28,29)/t15-,18-/m1/s1
InChIKeyDOXSNIHGOUNQKI-CRAIPNDOSA-N
XLogP2.30
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide (CID 147401933) is 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide is NC(=O)c1ncc(N[C@@H]2CCCC(F)(F)[C@@H]2N)nc1Nc1ccc2c(c1)CCC(=O)C2.
What is the InChIKey of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide?
The InChIKey is DOXSNIHGOUNQKI-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c22-21(23)7-1-2-15(18(21)24)28-16-10-26-17(19(25)31)20(29-16)27-13-5-3-12-9-14(30)6-4-11(12)8-13/h3,5,8,10,15,18H,1-2,4,6-7,9,24H2,(H2,25,31)(H2,27,28,29)/t15-,18-/m1/s1.
What are the key properties of 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide?
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 2.30, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 147401933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).