(1R,2S)-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]hepta-4(7),5-diene-2-carboxamide

C56H69F3N8O12 — CID 144886665

IUPAC(1R,2S)-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]hepta-4(7),5-diene-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]6CC7=C[C@H]6C=C7)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C56H69F3N8O12/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/h3-8,29,31-39,43,50H,9-28,30H2,1-2H3,(H,61,69)(H,64,68)(H,62,65,66)/t43-,50+/m1/s1
InChIKeyFBPMSZAPXJYQRR-ZNTQJDODSA-N
MW1103.21 g/mol
LogP7.13
Rot. Bonds38

About (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide

(1R,2S)-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]hepta-4(7),5-diene-2-carboxamide (PubChem CID 144886665) has the molecular formula C56H69F3N8O12 and a molecular weight of 1103.21 g/mol. Its IUPAC name is (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S)-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]hepta-4(7),5-diene-2-carboxamide
PubChem CID144886665
Molecular FormulaC56H69F3N8O12
Molecular Weight1103.21 g/mol
Exact Mass1102.50
IUPAC Name(1R,2S)-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]hepta-4(7),5-diene-2-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]6CC7=C[C@H]6C=C7)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C56H69F3N8O12/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/h3-8,29,31-39,43,50H,9-28,30H2,1-2H3,(H,61,69)(H,64,68)(H,62,65,66)/t43-,50+/m1/s1
InChIKeyFBPMSZAPXJYQRR-ZNTQJDODSA-N
XLogP7.13
TPSA219.02 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.21
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide with MolForge

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Related Compounds

N-[3-[[3-[6-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 53348187
US8653087, III-2
CID 68035603
US8653087, III-146
CID 68035842
US8653087, III-147
CID 68035843
US8653087, III-151
CID 68035848
US8653087, III-153
CID 68035852
US8653087, III-156
CID 68035854
US8653087, III-304
CID 68036058
US8653087, III-347
CID 68036111
US8653087, III-356
CID 68036124
US8653087, III-413
CID 68036201
US8653087, III-473
CID 68036273

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide?
The IUPAC name of (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide (CID 144886665) is (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide.
What is the SMILES notation for (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide?
The canonical SMILES for (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H]6CC7=C[C@H]6C=C7)c5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide?
The InChIKey is FBPMSZAPXJYQRR-ZNTQJDODSA-N. The full InChI is InChI=1S/C56H69F3N8O12/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/h3-8,29,31-39,43,50H,9-28,30H2,1-2H3,(H,61,69)(H,64,68)(H,62,65,66)/t43-,50+/m1/s1.
What are the key properties of (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide?
(1R,2S)-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]hepta-4(7),5-diene-2-carboxamide has a molecular weight of 1103.21 g/mol, XLogP of 7.13, 38 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-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]hepta-4(7),5-diene-2-carboxamide is sourced from PubChem (CID 144886665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).