ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C31H30ClFN6O4S — CID 175855661

IUPACethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-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)nn2ccc(Cl)c12
InChIInChI=1S/C31H30ClFN6O4S/c1-3-43-31(40)25-18-6-8-19(9-7-18)26(25)35-29-27-24(32)12-13-38(27)37-28(36-29)23-16-39(30-22(23)14-20(33)15-34-30)44(41,42)21-10-4-17(2)5-11-21/h4-5,10-16,18-19,25-26H,3,6-9H2,1-2H3,(H,35,36,37)/t18?,19?,25-,26-/m1/s1
InChIKeyZRCZLTUEOMCXHA-FZDRZVJHSA-N
MW637.14 g/mol
LogP5.86
Rot. Bonds7

About ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175855661) has the molecular formula C31H30ClFN6O4S and a molecular weight of 637.14 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175855661
Molecular FormulaC31H30ClFN6O4S
Molecular Weight637.14 g/mol
Exact Mass636.17
IUPAC Nameethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-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)nn2ccc(Cl)c12
InChIInChI=1S/C31H30ClFN6O4S/c1-3-43-31(40)25-18-6-8-19(9-7-18)26(25)35-29-27-24(32)12-13-38(27)37-28(36-29)23-16-39(30-22(23)14-20(33)15-34-30)44(41,42)21-10-4-17(2)5-11-21/h4-5,10-16,18-19,25-26H,3,6-9H2,1-2H3,(H,35,36,37)/t18?,19?,25-,26-/m1/s1
InChIKeyZRCZLTUEOMCXHA-FZDRZVJHSA-N
XLogP5.86
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.14
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-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 (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175855661) is ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-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)nn2ccc(Cl)c12.
What is the InChIKey of ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is ZRCZLTUEOMCXHA-FZDRZVJHSA-N. The full InChI is InChI=1S/C31H30ClFN6O4S/c1-3-43-31(40)25-18-6-8-19(9-7-18)26(25)35-29-27-24(32)12-13-38(27)37-28(36-29)23-16-39(30-22(23)14-20(33)15-34-30)44(41,42)21-10-4-17(2)5-11-21/h4-5,10-16,18-19,25-26H,3,6-9H2,1-2H3,(H,35,36,37)/t18?,19?,25-,26-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 637.14 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[[5-chloro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175855661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).