2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

C48H45F4N7O2S — CID 168959525

IUPAC2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESCCn1c2ccc(CNCCn3cc(Cn4cc(C#Cc5ccc(OCc6ccc(F)c(C(F)(F)F)c6)c(CNCCO)c5)cn4)cn3)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C48H45F4N7O2S/c1-3-59-44-12-7-34(20-41(44)40-10-9-38(22-45(40)59)47-18-32(2)31-62-47)23-53-14-16-57-28-37(25-55-57)29-58-27-36(24-56-58)5-4-33-8-13-46(39(19-33)26-54-15-17-60)61-30-35-6-11-43(49)42(21-35)48(50,51)52/h6-13,18-22,24-25,27-28,31,53-54,60H,3,14-17,23,26,29-30H2,1-2H3
InChIKeyNPQJLRCGQHZOBX-UHFFFAOYSA-N
MW859.99 g/mol
LogP9.30
Rot. Bonds16

About 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (PubChem CID 168959525) has the molecular formula C48H45F4N7O2S and a molecular weight of 859.99 g/mol. Its IUPAC name is 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
PubChem CID168959525
Molecular FormulaC48H45F4N7O2S
Molecular Weight859.99 g/mol
Exact Mass859.33
IUPAC Name2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESCCn1c2ccc(CNCCn3cc(Cn4cc(C#Cc5ccc(OCc6ccc(F)c(C(F)(F)F)c6)c(CNCCO)c5)cn4)cn3)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C48H45F4N7O2S/c1-3-59-44-12-7-34(20-41(44)40-10-9-38(22-45(40)59)47-18-32(2)31-62-47)23-53-14-16-57-28-37(25-55-57)29-58-27-36(24-56-58)5-4-33-8-13-46(39(19-33)26-54-15-17-60)61-30-35-6-11-43(49)42(21-35)48(50,51)52/h6-13,18-22,24-25,27-28,31,53-54,60H,3,14-17,23,26,29-30H2,1-2H3
InChIKeyNPQJLRCGQHZOBX-UHFFFAOYSA-N
XLogP9.30
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.99
LogP ≤ 59.30
H-Bond Donors ≤ 53
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 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (CID 168959525) is 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is CCn1c2ccc(CNCCn3cc(Cn4cc(C#Cc5ccc(OCc6ccc(F)c(C(F)(F)F)c6)c(CNCCO)c5)cn4)cn3)cc2c2ccc(-c3cc(C)cs3)cc21.
What is the InChIKey of 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The InChIKey is NPQJLRCGQHZOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45F4N7O2S/c1-3-59-44-12-7-34(20-41(44)40-10-9-38(22-45(40)59)47-18-32(2)31-62-47)23-53-14-16-57-28-37(25-55-57)29-58-27-36(24-56-58)5-4-33-8-13-46(39(19-33)26-54-15-17-60)61-30-35-6-11-43(49)42(21-35)48(50,51)52/h6-13,18-22,24-25,27-28,31,53-54,60H,3,14-17,23,26,29-30H2,1-2H3.
What are the key properties of 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol has a molecular weight of 859.99 g/mol, XLogP of 9.30, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[1-[[1-[2-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]ethyl]pyrazol-4-yl]methyl]pyrazol-4-yl]ethynyl]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 168959525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).