(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

C25H25F2N5O4S — CID 122694610

IUPAC(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C25H25F2N5O4S/c1-14-5-7-16(8-6-14)37(35,36)32-13-18(17-9-15(26)11-29-24(17)32)22-28-12-19(27)23(31-22)30-20(10-21(33)34)25(2,3)4/h5-9,11-13,20H,10H2,1-4H3,(H,33,34)(H,28,30,31)/t20-/m1/s1
InChIKeyHRYNTOHFZIGTAI-HXUWFJFHSA-N
MW529.57 g/mol
LogP4.62
Rot. Bonds7

About (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid

(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (PubChem CID 122694610) has the molecular formula C25H25F2N5O4S and a molecular weight of 529.57 g/mol. Its IUPAC name is (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
PubChem CID122694610
Molecular FormulaC25H25F2N5O4S
Molecular Weight529.57 g/mol
Exact Mass529.16
IUPAC Name(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C25H25F2N5O4S/c1-14-5-7-16(8-6-14)37(35,36)32-13-18(17-9-15(26)11-29-24(17)32)22-28-12-19(27)23(31-22)30-20(10-21(33)34)25(2,3)4/h5-9,11-13,20H,10H2,1-4H3,(H,33,34)(H,28,30,31)/t20-/m1/s1
InChIKeyHRYNTOHFZIGTAI-HXUWFJFHSA-N
XLogP4.62
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[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 (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The IUPAC name of (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid (CID 122694610) is (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
The InChIKey is HRYNTOHFZIGTAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25F2N5O4S/c1-14-5-7-16(8-6-14)37(35,36)32-13-18(17-9-15(26)11-29-24(17)32)22-28-12-19(27)23(31-22)30-20(10-21(33)34)25(2,3)4/h5-9,11-13,20H,10H2,1-4H3,(H,33,34)(H,28,30,31)/t20-/m1/s1.
What are the key properties of (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid?
(3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid has a molecular weight of 529.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 122694610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).