2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C56H74F3N11O8S2 — CID 171638139

IUPAC2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESN/C(=C\N(N)CCOCCOCCOCCOc1cncc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c1)COc1ccc(S(=O)N2CCCN(S(=O)c3cccc(N)c3)CC2)cc1
InChIInChI=1S/C56H74F3N11O8S2/c57-56(58,59)42-70-48(37-53-54(8-2-9-55(53)70)65-45-14-21-66(22-15-45)47-16-26-73-27-17-47)6-3-18-64-46-36-50(39-63-38-46)77-34-33-76-32-31-75-30-29-74-28-25-67(62)40-44(61)41-78-49-10-12-51(13-11-49)79(71)68-19-4-20-69(24-23-68)80(72)52-7-1-5-43(60)35-52/h1-2,5,7-13,35-40,45,47,64-65H,4,14-34,41-42,60-62H2/b44-40-
InChIKeyHFVOJDNCGLDCJC-ZJWNILRBSA-N
MW1150.40 g/mol
LogP5.94
Rot. Bonds27

About 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 171638139) has the molecular formula C56H74F3N11O8S2 and a molecular weight of 1150.40 g/mol. Its IUPAC name is 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID171638139
Molecular FormulaC56H74F3N11O8S2
Molecular Weight1150.40 g/mol
Exact Mass1149.51
IUPAC Name2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESN/C(=C\N(N)CCOCCOCCOCCOc1cncc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c1)COc1ccc(S(=O)N2CCCN(S(=O)c3cccc(N)c3)CC2)cc1
InChIInChI=1S/C56H74F3N11O8S2/c57-56(58,59)42-70-48(37-53-54(8-2-9-55(53)70)65-45-14-21-66(22-15-45)47-16-26-73-27-17-47)6-3-18-64-46-36-50(39-63-38-46)77-34-33-76-32-31-75-30-29-74-28-25-67(62)40-44(61)41-78-49-10-12-51(13-11-49)79(71)68-19-4-20-69(24-23-68)80(72)52-7-1-5-43(60)35-52/h1-2,5,7-13,35-40,45,47,64-65H,4,14-34,41-42,60-62H2/b44-40-
InChIKeyHFVOJDNCGLDCJC-ZJWNILRBSA-N
XLogP5.94
TPSA222.42 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001150.40
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 171638139) is 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is N/C(=C\N(N)CCOCCOCCOCCOc1cncc(NCC#Cc2cc3c(NC4CCN(C5CCOCC5)CC4)cccc3n2CC(F)(F)F)c1)COc1ccc(S(=O)N2CCCN(S(=O)c3cccc(N)c3)CC2)cc1.
What is the InChIKey of 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is HFVOJDNCGLDCJC-ZJWNILRBSA-N. The full InChI is InChI=1S/C56H74F3N11O8S2/c57-56(58,59)42-70-48(37-53-54(8-2-9-55(53)70)65-45-14-21-66(22-15-45)47-16-26-73-27-17-47)6-3-18-64-46-36-50(39-63-38-46)77-34-33-76-32-31-75-30-29-74-28-25-67(62)40-44(61)41-78-49-10-12-51(13-11-49)79(71)68-19-4-20-69(24-23-68)80(72)52-7-1-5-43(60)35-52/h1-2,5,7-13,35-40,45,47,64-65H,4,14-34,41-42,60-62H2/b44-40-.
What are the key properties of 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 1150.40 g/mol, XLogP of 5.94, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[[4-(3-aminophenyl)sulfinyl-1,4-diazepan-1-yl]sulfinyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]amino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 171638139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).