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

C17H16F2N8O2 — CID 118097603

IUPAC3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@H](CC(F)F)C(N)=O)nc1Nc1ccc2ncccc2c1
InChIInChI=1S/C17H16F2N8O2/c18-12(19)7-11(14(20)28)24-17-25-16(13(15(21)29)26-27-17)23-9-3-4-10-8(6-9)2-1-5-22-10/h1-6,11-12H,7H2,(H2,20,28)(H2,21,29)(H2,23,24,25,27)/t11-/m1/s1
InChIKeyMQGORAUPXSCDRC-LLVKDONJSA-N
MW402.37 g/mol
LogP1.18
Rot. Bonds8

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

3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide (PubChem CID 118097603) has the molecular formula C17H16F2N8O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
PubChem CID118097603
Molecular FormulaC17H16F2N8O2
Molecular Weight402.37 g/mol
Exact Mass402.14
IUPAC Name3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@H](CC(F)F)C(N)=O)nc1Nc1ccc2ncccc2c1
InChIInChI=1S/C17H16F2N8O2/c18-12(19)7-11(14(20)28)24-17-25-16(13(15(21)29)26-27-17)23-9-3-4-10-8(6-9)2-1-5-22-10/h1-6,11-12H,7H2,(H2,20,28)(H2,21,29)(H2,23,24,25,27)/t11-/m1/s1
InChIKeyMQGORAUPXSCDRC-LLVKDONJSA-N
XLogP1.18
TPSA161.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide (CID 118097603) is 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-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-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@H](CC(F)F)C(N)=O)nc1Nc1ccc2ncccc2c1.
What is the InChIKey of 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide?
The InChIKey is MQGORAUPXSCDRC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16F2N8O2/c18-12(19)7-11(14(20)28)24-17-25-16(13(15(21)29)26-27-17)23-9-3-4-10-8(6-9)2-1-5-22-10/h1-6,11-12H,7H2,(H2,20,28)(H2,21,29)(H2,23,24,25,27)/t11-/m1/s1.
What are the key properties of 3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide?
3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide has a molecular weight of 402.37 g/mol, XLogP of 1.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 118097603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).