ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate

C28H31ClFN5O5S — CID 122518583

IUPACethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate
SMILESCCOC(=O)C[C@]1(O)CCC[C@H](NC2=C(F)C=NC(c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)N2)C1
InChIInChI=1S/C28H31ClFN5O5S/c1-3-40-24(36)13-28(37)10-4-5-19(12-28)33-26-23(30)15-31-25(34-26)22-16-35(27-21(22)11-18(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20/h6-9,11,14-16,19,25,33-34,37H,3-5,10,12-13H2,1-2H3/t19-,25?,28-/m0/s1
InChIKeyFFJHVCYTKLHNLJ-DPGIUBORSA-N
MW604.10 g/mol
LogP4.26
Rot. Bonds8

About ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate

ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate (PubChem CID 122518583) has the molecular formula C28H31ClFN5O5S and a molecular weight of 604.10 g/mol. Its IUPAC name is ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate
PubChem CID122518583
Molecular FormulaC28H31ClFN5O5S
Molecular Weight604.10 g/mol
Exact Mass603.17
IUPAC Nameethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate
SMILESCCOC(=O)C[C@]1(O)CCC[C@H](NC2=C(F)C=NC(c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)N2)C1
InChIInChI=1S/C28H31ClFN5O5S/c1-3-40-24(36)13-28(37)10-4-5-19(12-28)33-26-23(30)15-31-25(34-26)22-16-35(27-21(22)11-18(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20/h6-9,11,14-16,19,25,33-34,37H,3-5,10,12-13H2,1-2H3/t19-,25?,28-/m0/s1
InChIKeyFFJHVCYTKLHNLJ-DPGIUBORSA-N
XLogP4.26
TPSA134.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.10
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate (CID 122518583) is ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate is CCOC(=O)C[C@]1(O)CCC[C@H](NC2=C(F)C=NC(c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)N2)C1.
What is the InChIKey of ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate?
The InChIKey is FFJHVCYTKLHNLJ-DPGIUBORSA-N. The full InChI is InChI=1S/C28H31ClFN5O5S/c1-3-40-24(36)13-28(37)10-4-5-19(12-28)33-26-23(30)15-31-25(34-26)22-16-35(27-21(22)11-18(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20/h6-9,11,14-16,19,25,33-34,37H,3-5,10,12-13H2,1-2H3/t19-,25?,28-/m0/s1.
What are the key properties of ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate?
ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate has a molecular weight of 604.10 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 122518583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).