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

C18H16F5N5O2 — CID 71251260

IUPAC5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(F)(F)F
InChIInChI=1S/C18H16F5N5O2/c1-17(2,18(21,22)23)12(4-13(29)30)27-16-11(20)7-26-15(28-16)10-6-25-14-9(10)3-8(19)5-24-14/h3,5-7,12H,4H2,1-2H3,(H,24,25)(H,29,30)(H,26,27,28)
InChIKeyGASAKDSKFIILSW-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.14
Rot. Bonds6

About 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

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 (PubChem CID 71251260) has the molecular formula C18H16F5N5O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID71251260
Molecular FormulaC18H16F5N5O2
Molecular Weight429.35 g/mol
Exact Mass429.12
IUPAC Name5,5,5-trifluoro-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(F)(F)F
InChIInChI=1S/C18H16F5N5O2/c1-17(2,18(21,22)23)12(4-13(29)30)27-16-11(20)7-26-15(28-16)10-6-25-14-9(10)3-8(19)5-24-14/h3,5-7,12H,4H2,1-2H3,(H,24,25)(H,29,30)(H,26,27,28)
InChIKeyGASAKDSKFIILSW-UHFFFAOYSA-N
XLogP4.14
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GASAKDSKFIILSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O2/c1-17(2,18(21,22)23)12(4-13(29)30)27-16-11(20)7-26-15(28-16)10-6-25-14-9(10)3-8(19)5-24-14/h3,5-7,12H,4H2,1-2H3,(H,24,25)(H,29,30)(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 429.35 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71251260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).