2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

C18H17F5N6O — CID 59422307

IUPAC2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H17F5N6O/c1-3-17(2,16(30)27-8-18(21,22)23)29-15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13/h4-7H,3,8H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29)
InChIKeyZJAWQPSIXQWZQC-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.56
Rot. Bonds6

About 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59422307) has the molecular formula C18H17F5N6O and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59422307
Molecular FormulaC18H17F5N6O
Molecular Weight428.37 g/mol
Exact Mass428.14
IUPAC Name2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H17F5N6O/c1-3-17(2,16(30)27-8-18(21,22)23)29-15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13/h4-7H,3,8H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29)
InChIKeyZJAWQPSIXQWZQC-UHFFFAOYSA-N
XLogP3.56
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 59422307) is 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCC(C)(Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is ZJAWQPSIXQWZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6O/c1-3-17(2,16(30)27-8-18(21,22)23)29-15-12(20)7-26-14(28-15)11-6-25-13-10(11)4-9(19)5-24-13/h4-7H,3,8H2,1-2H3,(H,24,25)(H,27,30)(H,26,28,29).
What are the key properties of 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?
2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 428.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59422307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).