[4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone

C40H44BF3N6O5 — CID 123729759

IUPAC[4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone
SMILESCC1(C)OB(c2ccc3c(ccn3CCOCCN3CCN(C(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)CC3)c2)OC1(C)C
InChIInChI=1S/C40H44BF3N6O5/c1-38(2)39(3,4)55-41(54-38)31-8-13-35-29(25-31)14-15-49(35)21-23-52-22-20-48-16-18-50(19-17-48)37(51)30-7-5-6-28(24-30)34-26-36(46-27-45-34)47-32-9-11-33(12-10-32)53-40(42,43)44/h5-15,24-27H,16-23H2,1-4H3,(H,45,46,47)
InChIKeyBWRGDDJWGXCRBX-UHFFFAOYSA-N
MW756.64 g/mol
LogP6.51
Rot. Bonds12

About [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone

[4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone (PubChem CID 123729759) has the molecular formula C40H44BF3N6O5 and a molecular weight of 756.64 g/mol. Its IUPAC name is [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone
PubChem CID123729759
Molecular FormulaC40H44BF3N6O5
Molecular Weight756.64 g/mol
Exact Mass756.34
IUPAC Name[4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone
SMILESCC1(C)OB(c2ccc3c(ccn3CCOCCN3CCN(C(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)CC3)c2)OC1(C)C
InChIInChI=1S/C40H44BF3N6O5/c1-38(2)39(3,4)55-41(54-38)31-8-13-35-29(25-31)14-15-49(35)21-23-52-22-20-48-16-18-50(19-17-48)37(51)30-7-5-6-28(24-30)34-26-36(46-27-45-34)47-32-9-11-33(12-10-32)53-40(42,43)44/h5-15,24-27H,16-23H2,1-4H3,(H,45,46,47)
InChIKeyBWRGDDJWGXCRBX-UHFFFAOYSA-N
XLogP6.51
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.64
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone?
The IUPAC name of [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone (CID 123729759) is [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone.
What is the SMILES notation for [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone?
The canonical SMILES for [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone is CC1(C)OB(c2ccc3c(ccn3CCOCCN3CCN(C(=O)c4cccc(-c5cc(Nc6ccc(OC(F)(F)F)cc6)ncn5)c4)CC3)c2)OC1(C)C.
What is the InChIKey of [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone?
The InChIKey is BWRGDDJWGXCRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44BF3N6O5/c1-38(2)39(3,4)55-41(54-38)31-8-13-35-29(25-31)14-15-49(35)21-23-52-22-20-48-16-18-50(19-17-48)37(51)30-7-5-6-28(24-30)34-26-36(46-27-45-34)47-32-9-11-33(12-10-32)53-40(42,43)44/h5-15,24-27H,16-23H2,1-4H3,(H,45,46,47).
What are the key properties of [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone?
[4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone has a molecular weight of 756.64 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethoxy]ethyl]piperazin-1-yl]-[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanone is sourced from PubChem (CID 123729759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).