3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide

C33H31FN6O2 — CID 67308341

IUPAC3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide
SMILESCN1CCC(O)(CNc2c(C(N)=O)cccc2-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)CC1
InChIInChI=1S/C33H31FN6O2/c1-39-16-14-33(42,15-17-39)19-36-30-23(31(35)41)8-5-11-28(30)40-26-9-3-2-6-21(26)29-22(7-4-10-27(29)40)32-37-24-13-12-20(34)18-25(24)38-32/h2-13,18,36,42H,14-17,19H2,1H3,(H2,35,41)(H,37,38)
InChIKeyAMLOXMOBJCZGIC-UHFFFAOYSA-N
MW562.65 g/mol
LogP5.43
Rot. Bonds6

About 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide

3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide (PubChem CID 67308341) has the molecular formula C33H31FN6O2 and a molecular weight of 562.65 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide.

Molecular Properties

Compound Name3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide
PubChem CID67308341
Molecular FormulaC33H31FN6O2
Molecular Weight562.65 g/mol
Exact Mass562.25
IUPAC Name3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide
SMILESCN1CCC(O)(CNc2c(C(N)=O)cccc2-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)CC1
InChIInChI=1S/C33H31FN6O2/c1-39-16-14-33(42,15-17-39)19-36-30-23(31(35)41)8-5-11-28(30)40-26-9-3-2-6-21(26)29-22(7-4-10-27(29)40)32-37-24-13-12-20(34)18-25(24)38-32/h2-13,18,36,42H,14-17,19H2,1H3,(H2,35,41)(H,37,38)
InChIKeyAMLOXMOBJCZGIC-UHFFFAOYSA-N
XLogP5.43
TPSA112.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide?
The IUPAC name of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide (CID 67308341) is 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide.
What is the SMILES notation for 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide?
The canonical SMILES for 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide is CN1CCC(O)(CNc2c(C(N)=O)cccc2-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)CC1.
What is the InChIKey of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide?
The InChIKey is AMLOXMOBJCZGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O2/c1-39-16-14-33(42,15-17-39)19-36-30-23(31(35)41)8-5-11-28(30)40-26-9-3-2-6-21(26)29-22(7-4-10-27(29)40)32-37-24-13-12-20(34)18-25(24)38-32/h2-13,18,36,42H,14-17,19H2,1H3,(H2,35,41)(H,37,38).
What are the key properties of 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide?
3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide has a molecular weight of 562.65 g/mol, XLogP of 5.43, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]benzamide is sourced from PubChem (CID 67308341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).