methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C30H27F3N6O4S — CID 67976354

IUPACmethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1ncc(C#N)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(C(F)(F)F)cc23)n1
InChIInChI=1S/C30H27F3N6O4S/c1-16-3-9-21(10-4-16)44(41,42)39-15-23(22-11-20(30(31,32)33)14-35-27(22)39)25-19(12-34)13-36-29(37-25)38-26-18-7-5-17(6-8-18)24(26)28(40)43-2/h3-4,9-11,13-15,17-18,24,26H,5-8H2,1-2H3,(H,36,37,38)
InChIKeyOMKSUKAGDSMVKK-UHFFFAOYSA-N
MW624.65 g/mol
LogP5.32
Rot. Bonds6

About methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 67976354) has the molecular formula C30H27F3N6O4S and a molecular weight of 624.65 g/mol. Its IUPAC name is methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID67976354
Molecular FormulaC30H27F3N6O4S
Molecular Weight624.65 g/mol
Exact Mass624.18
IUPAC Namemethyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC2)C1Nc1ncc(C#N)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(C(F)(F)F)cc23)n1
InChIInChI=1S/C30H27F3N6O4S/c1-16-3-9-21(10-4-16)44(41,42)39-15-23(22-11-20(30(31,32)33)14-35-27(22)39)25-19(12-34)13-36-29(37-25)38-26-18-7-5-17(6-8-18)24(26)28(40)43-2/h3-4,9-11,13-15,17-18,24,26H,5-8H2,1-2H3,(H,36,37,38)
InChIKeyOMKSUKAGDSMVKK-UHFFFAOYSA-N
XLogP5.32
TPSA139.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-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-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 67976354) is methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)C1C2CCC(CC2)C1Nc1ncc(C#N)c(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(C(F)(F)F)cc23)n1.
What is the InChIKey of methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is OMKSUKAGDSMVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4S/c1-16-3-9-21(10-4-16)44(41,42)39-15-23(22-11-20(30(31,32)33)14-35-27(22)39)25-19(12-34)13-36-29(37-25)38-26-18-7-5-17(6-8-18)24(26)28(40)43-2/h3-4,9-11,13-15,17-18,24,26H,5-8H2,1-2H3,(H,36,37,38).
What are the key properties of methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 624.65 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-cyano-4-[1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 67976354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).