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

C34H30F3N5O4S — CID 175873488

IUPACmethyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(-c2c(-c3ccc(F)cc3)n(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F
InChIInChI=1S/C34H30F3N5O4S/c1-18-3-13-24(14-4-18)47(44,45)42-30(21-9-11-22(35)12-10-21)28(25-15-23(36)16-39-33(25)42)32-38-17-26(37)31(41-32)40-29-20-7-5-19(6-8-20)27(29)34(43)46-2/h3-4,9-17,19-20,27,29H,5-8H2,1-2H3,(H,38,40,41)
InChIKeyHEYJZKWKWJTBEA-UHFFFAOYSA-N
MW661.71 g/mol
LogP6.51
Rot. Bonds7

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

methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175873488) has the molecular formula C34H30F3N5O4S and a molecular weight of 661.71 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175873488
Molecular FormulaC34H30F3N5O4S
Molecular Weight661.71 g/mol
Exact Mass661.20
IUPAC Namemethyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1nc(-c2c(-c3ccc(F)cc3)n(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F
InChIInChI=1S/C34H30F3N5O4S/c1-18-3-13-24(14-4-18)47(44,45)42-30(21-9-11-22(35)12-10-21)28(25-15-23(36)16-39-33(25)42)32-38-17-26(37)31(41-32)40-29-20-7-5-19(6-8-20)27(29)34(43)46-2/h3-4,9-17,19-20,27,29H,5-8H2,1-2H3,(H,38,40,41)
InChIKeyHEYJZKWKWJTBEA-UHFFFAOYSA-N
XLogP6.51
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.71
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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 methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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 methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175873488) is methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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 methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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 methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1nc(-c2c(-c3ccc(F)cc3)n(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F.
What is the InChIKey of methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is HEYJZKWKWJTBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O4S/c1-18-3-13-24(14-4-18)47(44,45)42-30(21-9-11-22(35)12-10-21)28(25-15-23(36)16-39-33(25)42)32-38-17-26(37)31(41-32)40-29-20-7-5-19(6-8-20)27(29)34(43)46-2/h3-4,9-17,19-20,27,29H,5-8H2,1-2H3,(H,38,40,41).
What are the key properties of methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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 661.71 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-[5-fluoro-2-(4-fluorophenyl)-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 175873488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).