(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C22H21F2N5O3 — CID 129215988

IUPAC(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccco2)c1F
InChIInChI=1S/C22H21F2N5O3/c1-22(2,3)15(8-16(30)31)27-21-17(24)18(14-5-4-6-32-14)28-20(29-21)13-10-26-19-12(13)7-11(23)9-25-19/h4-7,9-10,15H,8H2,1-3H3,(H,25,26)(H,30,31)(H,27,28,29)/t15-/m1/s1
InChIKeyKYHXEKKLVUHUQE-OAHLLOKOSA-N
MW441.44 g/mol
LogP4.86
Rot. Bonds6

About (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 129215988) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID129215988
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccco2)c1F
InChIInChI=1S/C22H21F2N5O3/c1-22(2,3)15(8-16(30)31)27-21-17(24)18(14-5-4-6-32-14)28-20(29-21)13-10-26-19-12(13)7-11(23)9-25-19/h4-7,9-10,15H,8H2,1-3H3,(H,25,26)(H,30,31)(H,27,28,29)/t15-/m1/s1
InChIKeyKYHXEKKLVUHUQE-OAHLLOKOSA-N
XLogP4.86
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 129215988) is (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is CC(C)(C)[C@@H](CC(=O)O)Nc1nc(-c2c[nH]c3ncc(F)cc23)nc(-c2ccco2)c1F.
What is the InChIKey of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is KYHXEKKLVUHUQE-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-22(2,3)15(8-16(30)31)27-21-17(24)18(14-5-4-6-32-14)28-20(29-21)13-10-26-19-12(13)7-11(23)9-25-19/h4-7,9-10,15H,8H2,1-3H3,(H,25,26)(H,30,31)(H,27,28,29)/t15-/m1/s1.
What are the key properties of (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
(3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 441.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(furan-2-yl)pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 129215988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).