2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide

C58H47F2N11O2 — CID 87350398

IUPAC2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESNC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1N.NC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1NCCN1CCCC1
InChIInChI=1S/C32H29FN6O.C26H18FN5O/c33-20-10-13-25-27(18-20)37-32(36-25)24-7-5-9-29-30(24)23-6-1-2-8-28(23)39(29)21-11-12-22(31(34)40)26(19-21)35-14-17-38-15-3-4-16-38;27-14-8-11-20-21(12-14)31-26(30-20)18-5-3-7-23-24(18)17-4-1-2-6-22(17)32(23)15-9-10-16(25(29)33)19(28)13-15/h1-2,5-13,18-19,35H,3-4,14-17H2,(H2,34,40)(H,36,37);1-13H,28H2,(H2,29,33)(H,30,31)
InChIKeyQXLWONPLCBNJFW-UHFFFAOYSA-N
MW968.09 g/mol
LogP11.22
Rot. Bonds10

About 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide

2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 87350398) has the molecular formula C58H47F2N11O2 and a molecular weight of 968.09 g/mol. Its IUPAC name is 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

Compound Name2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide
PubChem CID87350398
Molecular FormulaC58H47F2N11O2
Molecular Weight968.09 g/mol
Exact Mass967.39
IUPAC Name2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide
SMILESNC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1N.NC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1NCCN1CCCC1
InChIInChI=1S/C32H29FN6O.C26H18FN5O/c33-20-10-13-25-27(18-20)37-32(36-25)24-7-5-9-29-30(24)23-6-1-2-8-28(23)39(29)21-11-12-22(31(34)40)26(19-21)35-14-17-38-15-3-4-16-38;27-14-8-11-20-21(12-14)31-26(30-20)18-5-3-7-23-24(18)17-4-1-2-6-22(17)32(23)15-9-10-16(25(29)33)19(28)13-15/h1-2,5-13,18-19,35H,3-4,14-17H2,(H2,34,40)(H,36,37);1-13H,28H2,(H2,29,33)(H,30,31)
InChIKeyQXLWONPLCBNJFW-UHFFFAOYSA-N
XLogP11.22
TPSA194.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.09
LogP ≤ 511.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide?
The IUPAC name of 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide (CID 87350398) is 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide.
What is the SMILES notation for 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide?
The canonical SMILES for 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide is NC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1N.NC(=O)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1NCCN1CCCC1.
What is the InChIKey of 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide?
The InChIKey is QXLWONPLCBNJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O.C26H18FN5O/c33-20-10-13-25-27(18-20)37-32(36-25)24-7-5-9-29-30(24)23-6-1-2-8-28(23)39(29)21-11-12-22(31(34)40)26(19-21)35-14-17-38-15-3-4-16-38;27-14-8-11-20-21(12-14)31-26(30-20)18-5-3-7-23-24(18)17-4-1-2-6-22(17)32(23)15-9-10-16(25(29)33)19(28)13-15/h1-2,5-13,18-19,35H,3-4,14-17H2,(H2,34,40)(H,36,37);1-13H,28H2,(H2,29,33)(H,30,31).
What are the key properties of 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide?
2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 968.09 g/mol, XLogP of 11.22, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]benzamide;4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 87350398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).