N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

C43H54F3N7O5 — CID 18765647

IUPACN-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCC1CCC(C(C)C)C(c2[nH]c(/C=C3\C(=O)Nc4ccc(OC(F)(F)F)cc43)c(C3CC(C)CCC3C(C)C)c2C(=O)NCC(O)COn2nnc3cccnc32)C1
InChIInChI=1S/C43H54F3N7O5/c1-22(2)28-12-9-24(5)16-31(28)37-36(19-33-30-18-27(58-43(44,45)46)11-14-34(30)50-41(33)55)49-39(32-17-25(6)10-13-29(32)23(3)4)38(37)42(56)48-20-26(54)21-57-53-40-35(51-52-53)8-7-15-47-40/h7-8,11,14-15,18-19,22-26,28-29,31-32,49,54H,9-10,12-13,16-17,20-21H2,1-6H3,(H,48,56)(H,50,55)/b33-19-
InChIKeyLUROTUDTBDKYPG-APTWKGOFSA-N
MW805.94 g/mol
LogP8.12
Rot. Bonds12

About N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide

N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (PubChem CID 18765647) has the molecular formula C43H54F3N7O5 and a molecular weight of 805.94 g/mol. Its IUPAC name is N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
PubChem CID18765647
Molecular FormulaC43H54F3N7O5
Molecular Weight805.94 g/mol
Exact Mass805.41
IUPAC NameN-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
SMILESCC1CCC(C(C)C)C(c2[nH]c(/C=C3\C(=O)Nc4ccc(OC(F)(F)F)cc43)c(C3CC(C)CCC3C(C)C)c2C(=O)NCC(O)COn2nnc3cccnc32)C1
InChIInChI=1S/C43H54F3N7O5/c1-22(2)28-12-9-24(5)16-31(28)37-36(19-33-30-18-27(58-43(44,45)46)11-14-34(30)50-41(33)55)49-39(32-17-25(6)10-13-29(32)23(3)4)38(37)42(56)48-20-26(54)21-57-53-40-35(51-52-53)8-7-15-47-40/h7-8,11,14-15,18-19,22-26,28-29,31-32,49,54H,9-10,12-13,16-17,20-21H2,1-6H3,(H,48,56)(H,50,55)/b33-19-
InChIKeyLUROTUDTBDKYPG-APTWKGOFSA-N
XLogP8.12
TPSA156.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.94
LogP ≤ 58.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide (CID 18765647) is N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is CC1CCC(C(C)C)C(c2[nH]c(/C=C3\C(=O)Nc4ccc(OC(F)(F)F)cc43)c(C3CC(C)CCC3C(C)C)c2C(=O)NCC(O)COn2nnc3cccnc32)C1.
What is the InChIKey of N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is LUROTUDTBDKYPG-APTWKGOFSA-N. The full InChI is InChI=1S/C43H54F3N7O5/c1-22(2)28-12-9-24(5)16-31(28)37-36(19-33-30-18-27(58-43(44,45)46)11-14-34(30)50-41(33)55)49-39(32-17-25(6)10-13-29(32)23(3)4)38(37)42(56)48-20-26(54)21-57-53-40-35(51-52-53)8-7-15-47-40/h7-8,11,14-15,18-19,22-26,28-29,31-32,49,54H,9-10,12-13,16-17,20-21H2,1-6H3,(H,48,56)(H,50,55)/b33-19-.
What are the key properties of N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide?
N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 805.94 g/mol, XLogP of 8.12, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(triazolo[4,5-b]pyridin-3-yloxy)propyl]-2,4-bis(5-methyl-2-propan-2-ylcyclohexyl)-5-[(Z)-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 18765647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).