(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C56H71F3N8O12 — CID 118226235

IUPAC(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]6C[C@H]7C=C[C@@H]6C7)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C56H71F3N8O12/c1-40-3-5-44(53(68)64-47-33-46(56(57,58)59)34-48(35-47)67-38-41(2)63-39-67)32-52(40)66-55-62-8-7-51(65-55)45-31-49(37-60-36-45)79-28-27-78-26-25-77-24-23-76-22-21-75-20-19-74-18-17-73-16-15-72-14-13-71-12-11-70-10-9-61-54(69)50-30-42-4-6-43(50)29-42/h3-8,31-39,42-43,50H,9-30H2,1-2H3,(H,61,69)(H,64,68)(H,62,65,66)/t42-,43+,50-/m0/s1
InChIKeyOARYSHJCUOSTSV-FXVUCXHOSA-N
MW1105.22 g/mol
LogP7.21
Rot. Bonds38

About (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 118226235) has the molecular formula C56H71F3N8O12 and a molecular weight of 1105.22 g/mol. Its IUPAC name is (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID118226235
Molecular FormulaC56H71F3N8O12
Molecular Weight1105.22 g/mol
Exact Mass1104.51
IUPAC Name(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]6C[C@H]7C=C[C@@H]6C7)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C56H71F3N8O12/c1-40-3-5-44(53(68)64-47-33-46(56(57,58)59)34-48(35-47)67-38-41(2)63-39-67)32-52(40)66-55-62-8-7-51(65-55)45-31-49(37-60-36-45)79-28-27-78-26-25-77-24-23-76-22-21-75-20-19-74-18-17-73-16-15-72-14-13-71-12-11-70-10-9-61-54(69)50-30-42-4-6-43(50)29-42/h3-8,31-39,42-43,50H,9-30H2,1-2H3,(H,61,69)(H,64,68)(H,62,65,66)/t42-,43+,50-/m0/s1
InChIKeyOARYSHJCUOSTSV-FXVUCXHOSA-N
XLogP7.21
TPSA219.02 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.22
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,2,2-trifluoroacetic acid
CID 171390255
cyclohexanecarboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214521
3-[(4,5-dideuterio-6-pyridin-3-ylpyrimidin-2-yl)amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 50996651
butane-1,1-disulfonic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 118865666
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]oxybenzamide
CID 25226423
6-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
CID 11956490
methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate
CID 130471946
5-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-2-carboxamide
CID 11956544
N-[3-[5-deuterio-4-(trideuteriomethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
CID 154024534
4-methyl-N-[2-methyl-6-(4-methylimidazol-1-yl)-4-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 164898147
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 118226235) is (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]6C[C@H]7C=C[C@@H]6C7)c5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is OARYSHJCUOSTSV-FXVUCXHOSA-N. The full InChI is InChI=1S/C56H71F3N8O12/c1-40-3-5-44(53(68)64-47-33-46(56(57,58)59)34-48(35-47)67-38-41(2)63-39-67)32-52(40)66-55-62-8-7-51(65-55)45-31-49(37-60-36-45)79-28-27-78-26-25-77-24-23-76-22-21-75-20-19-74-18-17-73-16-15-72-14-13-71-12-11-70-10-9-61-54(69)50-30-42-4-6-43(50)29-42/h3-8,31-39,42-43,50H,9-30H2,1-2H3,(H,61,69)(H,64,68)(H,62,65,66)/t42-,43+,50-/m0/s1.
What are the key properties of (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 1105.22 g/mol, XLogP of 7.21, 38 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[5-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 118226235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).