ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C46H39Cl2FN6O5S — CID 175888215

IUPACethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)OCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc(-c2ccc(Cl)s2)c1F
InChIInChI=1S/C46H39Cl2FN6O5S/c1-2-58-45(57)60-26-59-44(56)36-27-18-20-28(21-19-27)38(36)52-42-37(49)40(33-22-23-35(48)61-33)53-41(54-42)32-25-55(43-39(32)51-34(47)24-50-43)46(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-25,27-28,36,38H,2,18-21,26H2,1H3,(H,52,53,54)/t27?,28?,36-,38-/m1/s1
InChIKeyAMWYDAYCLPBNEX-DXLVXTNUSA-N
MW877.83 g/mol
LogP10.79
Rot. Bonds12

About ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175888215) has the molecular formula C46H39Cl2FN6O5S and a molecular weight of 877.83 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175888215
Molecular FormulaC46H39Cl2FN6O5S
Molecular Weight877.83 g/mol
Exact Mass876.21
IUPAC Nameethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)OCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc(-c2ccc(Cl)s2)c1F
InChIInChI=1S/C46H39Cl2FN6O5S/c1-2-58-45(57)60-26-59-44(56)36-27-18-20-28(21-19-27)38(36)52-42-37(49)40(33-22-23-35(48)61-33)53-41(54-42)32-25-55(43-39(32)51-34(47)24-50-43)46(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-25,27-28,36,38H,2,18-21,26H2,1H3,(H,52,53,54)/t27?,28?,36-,38-/m1/s1
InChIKeyAMWYDAYCLPBNEX-DXLVXTNUSA-N
XLogP10.79
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.83
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-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 ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175888215) is ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)OCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(Cl)nc23)nc(-c2ccc(Cl)s2)c1F.
What is the InChIKey of ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is AMWYDAYCLPBNEX-DXLVXTNUSA-N. The full InChI is InChI=1S/C46H39Cl2FN6O5S/c1-2-58-45(57)60-26-59-44(56)36-27-18-20-28(21-19-27)38(36)52-42-37(49)40(33-22-23-35(48)61-33)53-41(54-42)32-25-55(43-39(32)51-34(47)24-50-43)46(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31/h3-17,22-25,27-28,36,38H,2,18-21,26H2,1H3,(H,52,53,54)/t27?,28?,36-,38-/m1/s1.
What are the key properties of ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 877.83 g/mol, XLogP of 10.79, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxymethyl (2R,3R)-3-[[6-(5-chlorothiophen-2-yl)-2-(2-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175888215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).