3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide

C16H17F2N9O2 — CID 118097631

IUPAC3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1ncc2ccc(Nc3nc(N[C@H](CC(F)F)C(N)=O)nnc3C(N)=O)cc21
InChIInChI=1S/C16H17F2N9O2/c1-27-10-4-8(3-2-7(10)6-21-27)22-15-12(14(20)29)25-26-16(24-15)23-9(13(19)28)5-11(17)18/h2-4,6,9,11H,5H2,1H3,(H2,19,28)(H2,20,29)(H2,22,23,24,26)/t9-/m1/s1
InChIKeyKSDLUGICLFRIRF-SECBINFHSA-N
MW405.37 g/mol
LogP0.52
Rot. Bonds8

About 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 118097631) has the molecular formula C16H17F2N9O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID118097631
Molecular FormulaC16H17F2N9O2
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCn1ncc2ccc(Nc3nc(N[C@H](CC(F)F)C(N)=O)nnc3C(N)=O)cc21
InChIInChI=1S/C16H17F2N9O2/c1-27-10-4-8(3-2-7(10)6-21-27)22-15-12(14(20)29)25-26-16(24-15)23-9(13(19)28)5-11(17)18/h2-4,6,9,11H,5H2,1H3,(H2,19,28)(H2,20,29)(H2,22,23,24,26)/t9-/m1/s1
InChIKeyKSDLUGICLFRIRF-SECBINFHSA-N
XLogP0.52
TPSA166.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide (CID 118097631) is 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide is Cn1ncc2ccc(Nc3nc(N[C@H](CC(F)F)C(N)=O)nnc3C(N)=O)cc21.
What is the InChIKey of 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is KSDLUGICLFRIRF-SECBINFHSA-N. The full InChI is InChI=1S/C16H17F2N9O2/c1-27-10-4-8(3-2-7(10)6-21-27)22-15-12(14(20)29)25-26-16(24-15)23-9(13(19)28)5-11(17)18/h2-4,6,9,11H,5H2,1H3,(H2,19,28)(H2,20,29)(H2,22,23,24,26)/t9-/m1/s1.
What are the key properties of 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 405.37 g/mol, XLogP of 0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118097631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).