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

C27H27F2N5O5S — CID 174980782

IUPAC2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@](O)(C(C)C(=O)O)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C27H27F2N5O5S/c1-15-5-7-19(8-6-15)40(38,39)34-14-21(20-10-17(28)12-31-25(20)34)23-30-13-22(29)24(33-23)32-18-4-3-9-27(37,11-18)16(2)26(35)36/h5-8,10,12-14,16,18,37H,3-4,9,11H2,1-2H3,(H,35,36)(H,30,32,33)/t16?,18-,27-/m0/s1
InChIKeyCVIBVQSMKITAOV-YQVWBVQUSA-N
MW571.61 g/mol
LogP4.12
Rot. Bonds7

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

2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid (PubChem CID 174980782) has the molecular formula C27H27F2N5O5S and a molecular weight of 571.61 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid.

Molecular Properties

Compound Name2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid
PubChem CID174980782
Molecular FormulaC27H27F2N5O5S
Molecular Weight571.61 g/mol
Exact Mass571.17
IUPAC Name2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@](O)(C(C)C(=O)O)C4)n3)c3cc(F)cnc32)cc1
InChIInChI=1S/C27H27F2N5O5S/c1-15-5-7-19(8-6-15)40(38,39)34-14-21(20-10-17(28)12-31-25(20)34)23-30-13-22(29)24(33-23)32-18-4-3-9-27(37,11-18)16(2)26(35)36/h5-8,10,12-14,16,18,37H,3-4,9,11H2,1-2H3,(H,35,36)(H,30,32,33)/t16?,18-,27-/m0/s1
InChIKeyCVIBVQSMKITAOV-YQVWBVQUSA-N
XLogP4.12
TPSA147.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid?
The IUPAC name of 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid (CID 174980782) is 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid.
What is the SMILES notation for 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid?
The canonical SMILES for 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@@](O)(C(C)C(=O)O)C4)n3)c3cc(F)cnc32)cc1.
What is the InChIKey of 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid?
The InChIKey is CVIBVQSMKITAOV-YQVWBVQUSA-N. The full InChI is InChI=1S/C27H27F2N5O5S/c1-15-5-7-19(8-6-15)40(38,39)34-14-21(20-10-17(28)12-31-25(20)34)23-30-13-22(29)24(33-23)32-18-4-3-9-27(37,11-18)16(2)26(35)36/h5-8,10,12-14,16,18,37H,3-4,9,11H2,1-2H3,(H,35,36)(H,30,32,33)/t16?,18-,27-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid?
2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid has a molecular weight of 571.61 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid is sourced from PubChem (CID 174980782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).