3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide

C16H15F6N7O2 — CID 72704662

IUPAC3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)n1)C(N)=O
InChIInChI=1S/C16H15F6N7O2/c1-2-9(11(23)30)26-14-27-13(10(12(24)31)28-29-14)25-6-3-4-7(15(17,18)19)8(5-6)16(20,21)22/h3-5,9H,2H2,1H3,(H2,23,30)(H2,24,31)(H2,25,26,27,29)/t9-/m1/s1
InChIKeyKFTGUVPPFQGOPY-SECBINFHSA-N
MW451.33 g/mol
LogP2.43
Rot. Bonds7

About 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide

3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 72704662) has the molecular formula C16H15F6N7O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID72704662
Molecular FormulaC16H15F6N7O2
Molecular Weight451.33 g/mol
Exact Mass451.12
IUPAC Name3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
SMILESCC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)n1)C(N)=O
InChIInChI=1S/C16H15F6N7O2/c1-2-9(11(23)30)26-14-27-13(10(12(24)31)28-29-14)25-6-3-4-7(15(17,18)19)8(5-6)16(20,21)22/h3-5,9H,2H2,1H3,(H2,23,30)(H2,24,31)(H2,25,26,27,29)/t9-/m1/s1
InChIKeyKFTGUVPPFQGOPY-SECBINFHSA-N
XLogP2.43
TPSA148.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide (CID 72704662) is 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide is CC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc(C(F)(F)F)c(C(F)(F)F)c2)n1)C(N)=O.
What is the InChIKey of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is KFTGUVPPFQGOPY-SECBINFHSA-N. The full InChI is InChI=1S/C16H15F6N7O2/c1-2-9(11(23)30)26-14-27-13(10(12(24)31)28-29-14)25-6-3-4-7(15(17,18)19)8(5-6)16(20,21)22/h3-5,9H,2H2,1H3,(H2,23,30)(H2,24,31)(H2,25,26,27,29)/t9-/m1/s1.
What are the key properties of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide?
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 451.33 g/mol, XLogP of 2.43, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 72704662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).