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

C19H17F3N6O2 — CID 67514681

IUPAC6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC(CC(F)F)C(N)=O)nc1Nc1cnc2ccccc2c1
InChIInChI=1S/C19H17F3N6O2/c20-12-6-11(16(23)29)18(28-19(12)27-14(17(24)30)7-15(21)22)26-10-5-9-3-1-2-4-13(9)25-8-10/h1-6,8,14-15H,7H2,(H2,23,29)(H2,24,30)(H2,26,27,28)
InChIKeyCKPDAEQIXDQYML-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.53
Rot. Bonds8

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

6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide (PubChem CID 67514681) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is 6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
PubChem CID67514681
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide
SMILESNC(=O)c1cc(F)c(NC(CC(F)F)C(N)=O)nc1Nc1cnc2ccccc2c1
InChIInChI=1S/C19H17F3N6O2/c20-12-6-11(16(23)29)18(28-19(12)27-14(17(24)30)7-15(21)22)26-10-5-9-3-1-2-4-13(9)25-8-10/h1-6,8,14-15H,7H2,(H2,23,29)(H2,24,30)(H2,26,27,28)
InChIKeyCKPDAEQIXDQYML-UHFFFAOYSA-N
XLogP2.53
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.53
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-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide (CID 67514681) is 6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide is NC(=O)c1cc(F)c(NC(CC(F)F)C(N)=O)nc1Nc1cnc2ccccc2c1.
What is the InChIKey of 6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide?
The InChIKey is CKPDAEQIXDQYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c20-12-6-11(16(23)29)18(28-19(12)27-14(17(24)30)7-15(21)22)26-10-5-9-3-1-2-4-13(9)25-8-10/h1-6,8,14-15H,7H2,(H2,23,29)(H2,24,30)(H2,26,27,28).
What are the key properties of 6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide?
6-[(1-amino-4,4-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide has a molecular weight of 418.38 g/mol, XLogP of 2.53, 8 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-difluoro-1-oxobutan-2-yl)amino]-5-fluoro-2-(quinolin-3-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 67514681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).