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

C26H27F2N5O5S2 — CID 118112318

IUPAC2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H27F2N5O5S2/c1-15-5-7-17(8-6-15)40(37,38)33-12-19(18-9-16(27)10-30-25(18)33)23-29-11-20(28)24(32-23)31-21(26(2,3)4)13-39(36)14-22(34)35/h5-12,21H,13-14H2,1-4H3,(H,34,35)(H,29,31,32)/t21-,39?/m1/s1
InChIKeyYHBWNSZLSXOANS-KIQDXCFYSA-N
MW591.66 g/mol
LogP3.98
Rot. Bonds9

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

2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid (PubChem CID 118112318) has the molecular formula C26H27F2N5O5S2 and a molecular weight of 591.66 g/mol. Its IUPAC name is 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid
PubChem CID118112318
Molecular FormulaC26H27F2N5O5S2
Molecular Weight591.66 g/mol
Exact Mass591.14
IUPAC Name2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C26H27F2N5O5S2/c1-15-5-7-17(8-6-15)40(37,38)33-12-19(18-9-16(27)10-30-25(18)33)23-29-11-20(28)24(32-23)31-21(26(2,3)4)13-39(36)14-22(34)35/h5-12,21H,13-14H2,1-4H3,(H,34,35)(H,29,31,32)/t21-,39?/m1/s1
InChIKeyYHBWNSZLSXOANS-KIQDXCFYSA-N
XLogP3.98
TPSA144.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?
The IUPAC name of 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid (CID 118112318) is 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid.
What is the SMILES notation for 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?
The canonical SMILES for 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(=O)CC(=O)O)C(C)(C)C)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?
The InChIKey is YHBWNSZLSXOANS-KIQDXCFYSA-N. The full InChI is InChI=1S/C26H27F2N5O5S2/c1-15-5-7-17(8-6-15)40(37,38)33-12-19(18-9-16(27)10-30-25(18)33)23-29-11-20(28)24(32-23)31-21(26(2,3)4)13-39(36)14-22(34)35/h5-12,21H,13-14H2,1-4H3,(H,34,35)(H,29,31,32)/t21-,39?/m1/s1.
What are the key properties of 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid?
2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid has a molecular weight of 591.66 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutyl]sulfinylacetic acid is sourced from PubChem (CID 118112318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).