2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C18H18F4N6O — CID 16656833

IUPAC2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1F
InChIInChI=1S/C18H18F4N6O/c1-9(2)25-16(29)11-4-3-10(7-13(11)19)26-17-27-14-12(5-6-23-14)15(28-17)24-8-18(20,21)22/h3-7,9H,8H2,1-2H3,(H,25,29)(H3,23,24,26,27,28)
InChIKeyHBFPBKKMLCNUSJ-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.95
Rot. Bonds6

About 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 16656833) has the molecular formula C18H18F4N6O and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID16656833
Molecular FormulaC18H18F4N6O
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1F
InChIInChI=1S/C18H18F4N6O/c1-9(2)25-16(29)11-4-3-10(7-13(11)19)26-17-27-14-12(5-6-23-14)15(28-17)24-8-18(20,21)22/h3-7,9H,8H2,1-2H3,(H,25,29)(H3,23,24,26,27,28)
InChIKeyHBFPBKKMLCNUSJ-UHFFFAOYSA-N
XLogP3.95
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

VX 509
CID 59422203
Y-39983
CID 11507964
PF-Akt400
CID 25061501
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
CID 11675054
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
Bay-707
CID 129012086
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
Stk16-IN-1
CID 58525066
2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i
CID 6539313
4-[(4-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzamide
CID 60138155
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 16656833) is 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CC(C)NC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1F.
What is the InChIKey of 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is HBFPBKKMLCNUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N6O/c1-9(2)25-16(29)11-4-3-10(7-13(11)19)26-17-27-14-12(5-6-23-14)15(28-17)24-8-18(20,21)22/h3-7,9H,8H2,1-2H3,(H,25,29)(H3,23,24,26,27,28).
What are the key properties of 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 410.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-propan-2-yl-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 16656833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).