ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate

C45H42FN7O3 — CID 169029122

IUPACethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Nc2nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(F)cc34)nn3c(COC)ccc23)[C@@H]2CC[C@H]1C1CC12
InChIInChI=1S/C45H42FN7O3/c1-3-56-44(54)38-32-20-21-33(35-24-34(32)35)39(38)48-41-37-22-19-31(26-55-2)52(37)51-42(49-41)40-36-23-30(46)25-47-43(36)53(50-40)45(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-19,22-23,25,32-35,38-39H,3,20-21,24,26H2,1-2H3,(H,48,49,51)/t32-,33+,34?,35?,38-,39-/m0/s1
InChIKeyCBHAFLKLMUPLDQ-RCWQJKGXSA-N
MW747.88 g/mol
LogP7.90
Rot. Bonds11

About ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate

ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate (PubChem CID 169029122) has the molecular formula C45H42FN7O3 and a molecular weight of 747.88 g/mol. Its IUPAC name is ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
PubChem CID169029122
Molecular FormulaC45H42FN7O3
Molecular Weight747.88 g/mol
Exact Mass747.33
IUPAC Nameethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Nc2nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(F)cc34)nn3c(COC)ccc23)[C@@H]2CC[C@H]1C1CC12
InChIInChI=1S/C45H42FN7O3/c1-3-56-44(54)38-32-20-21-33(35-24-34(32)35)39(38)48-41-37-22-19-31(26-55-2)52(37)51-42(49-41)40-36-23-30(46)25-47-43(36)53(50-40)45(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-19,22-23,25,32-35,38-39H,3,20-21,24,26H2,1-2H3,(H,48,49,51)/t32-,33+,34?,35?,38-,39-/m0/s1
InChIKeyCBHAFLKLMUPLDQ-RCWQJKGXSA-N
XLogP7.90
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.88
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate (CID 169029122) is ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H](Nc2nc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(F)cc34)nn3c(COC)ccc23)[C@@H]2CC[C@H]1C1CC12.
What is the InChIKey of ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The InChIKey is CBHAFLKLMUPLDQ-RCWQJKGXSA-N. The full InChI is InChI=1S/C45H42FN7O3/c1-3-56-44(54)38-32-20-21-33(35-24-34(32)35)39(38)48-41-37-22-19-31(26-55-2)52(37)51-42(49-41)40-36-23-30(46)25-47-43(36)53(50-40)45(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-19,22-23,25,32-35,38-39H,3,20-21,24,26H2,1-2H3,(H,48,49,51)/t32-,33+,34?,35?,38-,39-/m0/s1.
What are the key properties of ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate has a molecular weight of 747.88 g/mol, XLogP of 7.90, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate is sourced from PubChem (CID 169029122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).