(1S,2S,4S)-N-[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C50H59F3N8O9 — CID 118226133

IUPAC(1S,2S,4S)-N-[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]6C[C@H]7C=C[C@@H]6C7)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C50H59F3N8O9/c1-34-3-5-38(47(62)58-41-27-40(50(51,52)53)28-42(29-41)61-32-35(2)57-33-61)26-46(34)60-49-56-8-7-45(59-49)39-25-43(31-54-30-39)70-22-21-69-20-19-68-18-17-67-16-15-66-14-13-65-12-11-64-10-9-55-48(63)44-24-36-4-6-37(44)23-36/h3-8,25-33,36-37,44H,9-24H2,1-2H3,(H,55,63)(H,58,62)(H,56,59,60)/t36-,37+,44-/m0/s1
InChIKeyRERYJSMFJKANGO-QQGYSMBNSA-N
MW973.06 g/mol
LogP7.16
Rot. Bonds29

About (1S,2S,4S)-N-[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,4S)-N-[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 118226133) has the molecular formula C50H59F3N8O9 and a molecular weight of 973.06 g/mol. Its IUPAC name is (1S,2S,4S)-N-[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]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-[[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID118226133
Molecular FormulaC50H59F3N8O9
Molecular Weight973.06 g/mol
Exact Mass972.44
IUPAC Name(1S,2S,4S)-N-[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]6C[C@H]7C=C[C@@H]6C7)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C50H59F3N8O9/c1-34-3-5-38(47(62)58-41-27-40(50(51,52)53)28-42(29-41)61-32-35(2)57-33-61)26-46(34)60-49-56-8-7-45(59-49)39-25-43(31-54-30-39)70-22-21-69-20-19-68-18-17-67-16-15-66-14-13-65-12-11-64-10-9-55-48(63)44-24-36-4-6-37(44)23-36/h3-8,25-33,36-37,44H,9-24H2,1-2H3,(H,55,63)(H,58,62)(H,56,59,60)/t36-,37+,44-/m0/s1
InChIKeyRERYJSMFJKANGO-QQGYSMBNSA-N
XLogP7.16
TPSA191.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.06
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-[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]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-[[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 118226133) is (1S,2S,4S)-N-[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]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-[[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]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-[[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCNC(=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-[[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RERYJSMFJKANGO-QQGYSMBNSA-N. The full InChI is InChI=1S/C50H59F3N8O9/c1-34-3-5-38(47(62)58-41-27-40(50(51,52)53)28-42(29-41)61-32-35(2)57-33-61)26-46(34)60-49-56-8-7-45(59-49)39-25-43(31-54-30-39)70-22-21-69-20-19-68-18-17-67-16-15-66-14-13-65-12-11-64-10-9-55-48(63)44-24-36-4-6-37(44)23-36/h3-8,25-33,36-37,44H,9-24H2,1-2H3,(H,55,63)(H,58,62)(H,56,59,60)/t36-,37+,44-/m0/s1.
What are the key properties of (1S,2S,4S)-N-[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,4S)-N-[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 973.06 g/mol, XLogP of 7.16, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-[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]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 118226133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).