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

C17H17F5N6 — CID 118343746

IUPAC2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
SMILESCC(C)(CNCC(F)(F)F)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C17H17F5N6/c1-16(2,7-23-8-17(20,21)22)28-15-12(19)6-26-14(27-15)11-5-25-13-10(11)3-9(18)4-24-13/h3-6,23H,7-8H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyAVGFQAJKAVHYMD-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.64
Rot. Bonds6

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

2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine (PubChem CID 118343746) has the molecular formula C17H17F5N6 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
PubChem CID118343746
Molecular FormulaC17H17F5N6
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
SMILESCC(C)(CNCC(F)(F)F)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIInChI=1S/C17H17F5N6/c1-16(2,7-23-8-17(20,21)22)28-15-12(19)6-26-14(27-15)11-5-25-13-10(11)3-9(18)4-24-13/h3-6,23H,7-8H2,1-2H3,(H,24,25)(H,26,27,28)
InChIKeyAVGFQAJKAVHYMD-UHFFFAOYSA-N
XLogP3.64
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-(2,2,5-trimethylhexan-3-yl)pyrimidin-4-amine
CID 78109709
N-(2-fluoroethyl)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methylbutanamide
CID 71533382
3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one
CID 163933610
5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
CID 71251260
2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]ethanesulfonic acid
CID 134308907
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24886127
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
(3S)-5-fluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4-(fluoromethyl)-4-methylpentanoic acid
CID 126733426
N-(2-fluoroethyl)-3-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2,2-dimethylpropanamide;molecular hydrogen
CID 159838445
(2S)-N-cyclopropyl-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3,3-dimethylbutane-1-sulfonamide
CID 71251242
(2S)-2-[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]-2-(2,2,2-trifluoroethylamino)propanamide
CID 89488214
2-[(2S)-2-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]-3,3-dimethylbutyl]sulfinylacetic acid
CID 159346934

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine?
The IUPAC name of 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine (CID 118343746) is 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine?
The canonical SMILES for 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine is CC(C)(CNCC(F)(F)F)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.
What is the InChIKey of 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine?
The InChIKey is AVGFQAJKAVHYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N6/c1-16(2,7-23-8-17(20,21)22)28-15-12(19)6-26-14(27-15)11-5-25-13-10(11)3-9(18)4-24-13/h3-6,23H,7-8H2,1-2H3,(H,24,25)(H,26,27,28).
What are the key properties of 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine?
2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine has a molecular weight of 400.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine is sourced from PubChem (CID 118343746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).