4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide

C44H53F4N7O5 — CID 177178507

IUPAC4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCOc2ccc3c(c2)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C44H53F4N7O5/c1-27(2)41-43(58)51-30(25-56)20-28-11-13-32(23-39(28)54(41)4)60-19-17-50-42(57)29-12-14-37(40(21-29)59-5)49-16-7-8-31-22-33-35(52-36-15-18-53(3)24-34(36)45)9-6-10-38(33)55(31)26-44(46,47)48/h6,9-14,21-23,27,30,34,36,41,49,52,56H,15-20,24-26H2,1-5H3,(H,50,57)(H,51,58)/t30-,34-,36+,41-/m0/s1
InChIKeyXVUMBSHTCSOFLD-BTRSMEBPSA-N
MW835.94 g/mol
LogP5.43
Rot. Bonds13

About 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide

4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide (PubChem CID 177178507) has the molecular formula C44H53F4N7O5 and a molecular weight of 835.94 g/mol. Its IUPAC name is 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide
PubChem CID177178507
Molecular FormulaC44H53F4N7O5
Molecular Weight835.94 g/mol
Exact Mass835.40
IUPAC Name4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCOc2ccc3c(c2)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F
InChIInChI=1S/C44H53F4N7O5/c1-27(2)41-43(58)51-30(25-56)20-28-11-13-32(23-39(28)54(41)4)60-19-17-50-42(57)29-12-14-37(40(21-29)59-5)49-16-7-8-31-22-33-35(52-36-15-18-53(3)24-34(36)45)9-6-10-38(33)55(31)26-44(46,47)48/h6,9-14,21-23,27,30,34,36,41,49,52,56H,15-20,24-26H2,1-5H3,(H,50,57)(H,51,58)/t30-,34-,36+,41-/m0/s1
InChIKeyXVUMBSHTCSOFLD-BTRSMEBPSA-N
XLogP5.43
TPSA132.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.94
LogP ≤ 55.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide?
The IUPAC name of 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide (CID 177178507) is 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide?
The canonical SMILES for 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide is COc1cc(C(=O)NCCOc2ccc3c(c2)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3)ccc1NCC#Cc1cc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc2n1CC(F)(F)F.
What is the InChIKey of 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide?
The InChIKey is XVUMBSHTCSOFLD-BTRSMEBPSA-N. The full InChI is InChI=1S/C44H53F4N7O5/c1-27(2)41-43(58)51-30(25-56)20-28-11-13-32(23-39(28)54(41)4)60-19-17-50-42(57)29-12-14-37(40(21-29)59-5)49-16-7-8-31-22-33-35(52-36-15-18-53(3)24-34(36)45)9-6-10-38(33)55(31)26-44(46,47)48/h6,9-14,21-23,27,30,34,36,41,49,52,56H,15-20,24-26H2,1-5H3,(H,50,57)(H,51,58)/t30-,34-,36+,41-/m0/s1.
What are the key properties of 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide?
4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide has a molecular weight of 835.94 g/mol, XLogP of 5.43, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 177178507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).