ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C29H29F2N5O4S — CID 122521951

IUPACethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F
InChIInChI=1S/C29H29F2N5O4S/c1-3-40-29(37)24-17-6-8-18(9-7-17)25(24)34-27-23(31)14-32-26(35-27)22-15-36(28-21(22)12-19(30)13-33-28)41(38,39)20-10-4-16(2)5-11-20/h4-5,10-15,17-18,24-25H,3,6-9H2,1-2H3,(H,32,34,35)/t17?,18?,24-,25-/m0/s1
InChIKeyWJVWNLHSKHUBRU-ZIMSZADXSA-N
MW581.65 g/mol
LogP5.10
Rot. Bonds7

About ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 122521951) has the molecular formula C29H29F2N5O4S and a molecular weight of 581.65 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID122521951
Molecular FormulaC29H29F2N5O4S
Molecular Weight581.65 g/mol
Exact Mass581.19
IUPAC Nameethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F
InChIInChI=1S/C29H29F2N5O4S/c1-3-40-29(37)24-17-6-8-18(9-7-17)25(24)34-27-23(31)14-32-26(35-27)22-15-36(28-21(22)12-19(30)13-33-28)41(38,39)20-10-4-16(2)5-11-20/h4-5,10-15,17-18,24-25H,3,6-9H2,1-2H3,(H,32,34,35)/t17?,18?,24-,25-/m0/s1
InChIKeyWJVWNLHSKHUBRU-ZIMSZADXSA-N
XLogP5.10
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 122521951) is ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F.
What is the InChIKey of ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is WJVWNLHSKHUBRU-ZIMSZADXSA-N. The full InChI is InChI=1S/C29H29F2N5O4S/c1-3-40-29(37)24-17-6-8-18(9-7-17)25(24)34-27-23(31)14-32-26(35-27)22-15-36(28-21(22)12-19(30)13-33-28)41(38,39)20-10-4-16(2)5-11-20/h4-5,10-15,17-18,24-25H,3,6-9H2,1-2H3,(H,32,34,35)/t17?,18?,24-,25-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 581.65 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 122521951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).