methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C44H56F3N11O7S — CID 176556999

IUPACmethyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(C(=O)CNC(=O)/C=C/C5CCC(C(=O)CCCC[C@@H]6SCC7NC(=O)N[C@@H]76)CC5)CC4)cn3n2)cn1
InChIInChI=1S/C44H56F3N11O7S/c1-64-43(63)51-36-21-31(44(45,46)47)30(22-48-36)40-53-41(57-16-18-65-19-17-57)33-20-28(25-58(33)54-40)24-55-12-14-56(15-13-55)38(61)23-49-37(60)11-8-27-6-9-29(10-7-27)34(59)4-2-3-5-35-39-32(26-66-35)50-42(62)52-39/h8,11,20-22,25,27,29,32,35,39H,2-7,9-10,12-19,23-24,26H2,1H3,(H,49,60)(H,48,51,63)(H2,50,52,62)/b11-8+/t27?,29?,32?,35-,39-/m0/s1
InChIKeyUGEMWUJAAOIEJE-AJQDWVDHSA-N
MW940.06 g/mol
LogP4.24
Rot. Bonds15

About methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 176556999) has the molecular formula C44H56F3N11O7S and a molecular weight of 940.06 g/mol. Its IUPAC name is methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
PubChem CID176556999
Molecular FormulaC44H56F3N11O7S
Molecular Weight940.06 g/mol
Exact Mass939.40
IUPAC Namemethyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(C(=O)CNC(=O)/C=C/C5CCC(C(=O)CCCC[C@@H]6SCC7NC(=O)N[C@@H]76)CC5)CC4)cn3n2)cn1
InChIInChI=1S/C44H56F3N11O7S/c1-64-43(63)51-36-21-31(44(45,46)47)30(22-48-36)40-53-41(57-16-18-65-19-17-57)33-20-28(25-58(33)54-40)24-55-12-14-56(15-13-55)38(61)23-49-37(60)11-8-27-6-9-29(10-7-27)34(59)4-2-3-5-35-39-32(26-66-35)50-42(62)52-39/h8,11,20-22,25,27,29,32,35,39H,2-7,9-10,12-19,23-24,26H2,1H3,(H,49,60)(H,48,51,63)(H2,50,52,62)/b11-8+/t27?,29?,32?,35-,39-/m0/s1
InChIKeyUGEMWUJAAOIEJE-AJQDWVDHSA-N
XLogP4.24
TPSA204.73 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.06
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 176556999) is methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is COC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(C(=O)CNC(=O)/C=C/C5CCC(C(=O)CCCC[C@@H]6SCC7NC(=O)N[C@@H]76)CC5)CC4)cn3n2)cn1.
What is the InChIKey of methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
The InChIKey is UGEMWUJAAOIEJE-AJQDWVDHSA-N. The full InChI is InChI=1S/C44H56F3N11O7S/c1-64-43(63)51-36-21-31(44(45,46)47)30(22-48-36)40-53-41(57-16-18-65-19-17-57)33-20-28(25-58(33)54-40)24-55-12-14-56(15-13-55)38(61)23-49-37(60)11-8-27-6-9-29(10-7-27)34(59)4-2-3-5-35-39-32(26-66-35)50-42(62)52-39/h8,11,20-22,25,27,29,32,35,39H,2-7,9-10,12-19,23-24,26H2,1H3,(H,49,60)(H,48,51,63)(H2,50,52,62)/b11-8+/t27?,29?,32?,35-,39-/m0/s1.
What are the key properties of methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?
methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 940.06 g/mol, XLogP of 4.24, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[6-[[4-[2-[[(E)-3-[4-[5-[(3aS,4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]cyclohexyl]prop-2-enoyl]amino]acetyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 176556999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).