3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione

C33H23F2N5O4 — CID 134524739

IUPAC3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1Cc1ccnc(-c3ccc4c(c3)C(=O)C(=O)c3[nH]c(C(C)(F)F)nc3-4)c1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C33H23F2N5O4/c1-15(2)31-37-24-18-6-4-5-7-20(18)27(41)30(44)26(24)40(31)14-16-10-11-36-22(12-16)17-8-9-19-21(13-17)28(42)29(43)25-23(19)38-32(39-25)33(3,34)35/h4-13,15H,14H2,1-3H3,(H,38,39)
InChIKeyWCGKIABGSILAAL-UHFFFAOYSA-N
MW591.57 g/mol
LogP6.04
Rot. Bonds5

About 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione

3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione (PubChem CID 134524739) has the molecular formula C33H23F2N5O4 and a molecular weight of 591.57 g/mol. Its IUPAC name is 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione.

Molecular Properties

Compound Name3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
PubChem CID134524739
Molecular FormulaC33H23F2N5O4
Molecular Weight591.57 g/mol
Exact Mass591.17
IUPAC Name3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione
SMILESCC(C)c1nc2c(n1Cc1ccnc(-c3ccc4c(c3)C(=O)C(=O)c3[nH]c(C(C)(F)F)nc3-4)c1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C33H23F2N5O4/c1-15(2)31-37-24-18-6-4-5-7-20(18)27(41)30(44)26(24)40(31)14-16-10-11-36-22(12-16)17-8-9-19-21(13-17)28(42)29(43)25-23(19)38-32(39-25)33(3,34)35/h4-13,15H,14H2,1-3H3,(H,38,39)
InChIKeyWCGKIABGSILAAL-UHFFFAOYSA-N
XLogP6.04
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The IUPAC name of 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione (CID 134524739) is 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione.
What is the SMILES notation for 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The canonical SMILES for 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione is CC(C)c1nc2c(n1Cc1ccnc(-c3ccc4c(c3)C(=O)C(=O)c3[nH]c(C(C)(F)F)nc3-4)c1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
The InChIKey is WCGKIABGSILAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N5O4/c1-15(2)31-37-24-18-6-4-5-7-20(18)27(41)30(44)26(24)40(31)14-16-10-11-36-22(12-16)17-8-9-19-21(13-17)28(42)29(43)25-23(19)38-32(39-25)33(3,34)35/h4-13,15H,14H2,1-3H3,(H,38,39).
What are the key properties of 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione?
3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione has a molecular weight of 591.57 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(1,1-difluoroethyl)-4,5-dioxo-3H-benzo[e]benzimidazol-7-yl]-4-pyridinyl]methyl]-2-propan-2-ylbenzo[e]benzimidazole-4,5-dione is sourced from PubChem (CID 134524739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).