6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide

C28H27F3N8O2 — CID 59522569

IUPAC6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)c1cc2[nH]c(Nc3ccccc3C(F)(F)F)nc2cc1N1CCN(CCO)CC1
InChIInChI=1S/C28H27F3N8O2/c29-28(30,31)20-3-1-2-4-21(20)34-27-35-23-14-19(26(41)33-18-6-5-17-16-32-37-22(17)13-18)25(15-24(23)36-27)39-9-7-38(8-10-39)11-12-40/h1-6,13-16,40H,7-12H2,(H,32,37)(H,33,41)(H2,34,35,36)
InChIKeyHXIXJBXTLXXYSI-UHFFFAOYSA-N
MW564.57 g/mol
LogP4.57
Rot. Bonds7

About 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide

6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide (PubChem CID 59522569) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide
PubChem CID59522569
Molecular FormulaC28H27F3N8O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)c1cc2[nH]c(Nc3ccccc3C(F)(F)F)nc2cc1N1CCN(CCO)CC1
InChIInChI=1S/C28H27F3N8O2/c29-28(30,31)20-3-1-2-4-21(20)34-27-35-23-14-19(26(41)33-18-6-5-17-16-32-37-22(17)13-18)25(15-24(23)36-27)39-9-7-38(8-10-39)11-12-40/h1-6,13-16,40H,7-12H2,(H,32,37)(H,33,41)(H2,34,35,36)
InChIKeyHXIXJBXTLXXYSI-UHFFFAOYSA-N
XLogP4.57
TPSA125.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide (CID 59522569) is 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc2cn[nH]c2c1)c1cc2[nH]c(Nc3ccccc3C(F)(F)F)nc2cc1N1CCN(CCO)CC1.
What is the InChIKey of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide?
The InChIKey is HXIXJBXTLXXYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c29-28(30,31)20-3-1-2-4-21(20)34-27-35-23-14-19(26(41)33-18-6-5-17-16-32-37-22(17)13-18)25(15-24(23)36-27)39-9-7-38(8-10-39)11-12-40/h1-6,13-16,40H,7-12H2,(H,32,37)(H,33,41)(H2,34,35,36).
What are the key properties of 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide?
6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(1H-indazol-6-yl)-2-[2-(trifluoromethyl)anilino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 59522569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).