6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide

C19H16F4N6O2 — CID 67776237

IUPAC6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC(CC(F)(F)F)C(N)=O)nc1Nc1ccc2cccnc2c1
InChIInChI=1S/C19H16F4N6O2/c20-12-7-11(15(24)30)17(27-10-4-3-9-2-1-5-26-13(9)6-10)29-18(12)28-14(16(25)31)8-19(21,22)23/h1-7,14H,8H2,(H2,24,30)(H2,25,31)(H2,27,28,29)
InChIKeyPCLIDMLBXGXKNR-UHFFFAOYSA-N
MW436.37 g/mol
LogP2.83
Rot. Bonds7

About 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide

6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide (PubChem CID 67776237) has the molecular formula C19H16F4N6O2 and a molecular weight of 436.37 g/mol. Its IUPAC name is 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide
PubChem CID67776237
Molecular FormulaC19H16F4N6O2
Molecular Weight436.37 g/mol
Exact Mass436.13
IUPAC Name6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC(CC(F)(F)F)C(N)=O)nc1Nc1ccc2cccnc2c1
InChIInChI=1S/C19H16F4N6O2/c20-12-7-11(15(24)30)17(27-10-4-3-9-2-1-5-26-13(9)6-10)29-18(12)28-14(16(25)31)8-19(21,22)23/h1-7,14H,8H2,(H2,24,30)(H2,25,31)(H2,27,28,29)
InChIKeyPCLIDMLBXGXKNR-UHFFFAOYSA-N
XLogP2.83
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide (CID 67776237) is 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide is NC(=O)c1cc(F)c(NC(CC(F)(F)F)C(N)=O)nc1Nc1ccc2cccnc2c1.
What is the InChIKey of 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide?
The InChIKey is PCLIDMLBXGXKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N6O2/c20-12-7-11(15(24)30)17(27-10-4-3-9-2-1-5-26-13(9)6-10)29-18(12)28-14(16(25)31)8-19(21,22)23/h1-7,14H,8H2,(H2,24,30)(H2,25,31)(H2,27,28,29).
What are the key properties of 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide?
6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide has a molecular weight of 436.37 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-4,4,4-trifluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-7-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 67776237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).