3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

C36H36F3N7O4 — CID 131987010

IUPAC3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
SMILESNC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C36H36F3N7O4/c37-36(38,39)50-29-9-1-23(2-10-29)22-46-33-12-6-26(31(19-34(40)49)41-20-24-3-11-30-27(17-24)21-42-44-30)18-32(33)43-35(46)25-4-7-28(8-5-25)45(13-15-47)14-16-48/h1-12,17-18,21,31,41,47-48H,13-16,19-20,22H2,(H2,40,49)(H,42,44)
InChIKeyFNHMUCHUNOPMAD-UHFFFAOYSA-N
MW687.72 g/mol
LogP5.02
Rot. Bonds15

About 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide

3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (PubChem CID 131987010) has the molecular formula C36H36F3N7O4 and a molecular weight of 687.72 g/mol. Its IUPAC name is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.

Molecular Properties

Compound Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
PubChem CID131987010
Molecular FormulaC36H36F3N7O4
Molecular Weight687.72 g/mol
Exact Mass687.28
IUPAC Name3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide
SMILESNC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C36H36F3N7O4/c37-36(38,39)50-29-9-1-23(2-10-29)22-46-33-12-6-26(31(19-34(40)49)41-20-24-3-11-30-27(17-24)21-42-44-30)18-32(33)43-35(46)25-4-7-28(8-5-25)45(13-15-47)14-16-48/h1-12,17-18,21,31,41,47-48H,13-16,19-20,22H2,(H2,40,49)(H,42,44)
InChIKeyFNHMUCHUNOPMAD-UHFFFAOYSA-N
XLogP5.02
TPSA154.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.72
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The IUPAC name of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide (CID 131987010) is 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide.
What is the SMILES notation for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The canonical SMILES for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is NC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
The InChIKey is FNHMUCHUNOPMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N7O4/c37-36(38,39)50-29-9-1-23(2-10-29)22-46-33-12-6-26(31(19-34(40)49)41-20-24-3-11-30-27(17-24)21-42-44-30)18-32(33)43-35(46)25-4-7-28(8-5-25)45(13-15-47)14-16-48/h1-12,17-18,21,31,41,47-48H,13-16,19-20,22H2,(H2,40,49)(H,42,44).
What are the key properties of 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide?
3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide has a molecular weight of 687.72 g/mol, XLogP of 5.02, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-5-yl]-3-(1H-indazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 131987010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).