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

C24H25F2N5O3S — CID 71251241

IUPAC(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C24H25F2N5O3S/c1-14-5-7-16(8-6-14)35(33,34)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(13-32)24(2,3)4/h5-12,20,32H,13H2,1-4H3,(H,27,29,30)/t20-/m1/s1
InChIKeySOWLFGCVMJFYGJ-HXUWFJFHSA-N
MW501.56 g/mol
LogP4.14
Rot. Bonds6

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

(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol (PubChem CID 71251241) has the molecular formula C24H25F2N5O3S and a molecular weight of 501.56 g/mol. Its IUPAC name is (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
PubChem CID71251241
Molecular FormulaC24H25F2N5O3S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Name(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C24H25F2N5O3S/c1-14-5-7-16(8-6-14)35(33,34)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(13-32)24(2,3)4/h5-12,20,32H,13H2,1-4H3,(H,27,29,30)/t20-/m1/s1
InChIKeySOWLFGCVMJFYGJ-HXUWFJFHSA-N
XLogP4.14
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol?
The IUPAC name of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol (CID 71251241) is (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CO)C(C)(C)C)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol?
The InChIKey is SOWLFGCVMJFYGJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25F2N5O3S/c1-14-5-7-16(8-6-14)35(33,34)31-12-18(17-9-15(25)10-28-23(17)31)21-27-11-19(26)22(30-21)29-20(13-32)24(2,3)4/h5-12,20,32H,13H2,1-4H3,(H,27,29,30)/t20-/m1/s1.
What are the key properties of (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol?
(2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol has a molecular weight of 501.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 71251241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).