2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

C31H33F3N6O3 — CID 136511284

IUPAC2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCc1ccc(C(F)(F)F)cc1CC(C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCOCC1)C3=O
InChIInChI=1S/C31H33F3N6O3/c1-18-3-4-22(31(32,33)34)14-20(18)13-19(2)36-24-5-6-35-29(41)27(24)28-37-25-15-21-17-40(8-7-39-9-11-43-12-10-39)30(42)23(21)16-26(25)38-28/h3-6,14-16,19H,7-13,17H2,1-2H3,(H,37,38)(H2,35,36,41)
InChIKeyCKDMJDZMRXJQSW-UHFFFAOYSA-N
MW594.64 g/mol
LogP4.58
Rot. Bonds8

About 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one

2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (PubChem CID 136511284) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.

Molecular Properties

Compound Name2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
PubChem CID136511284
Molecular FormulaC31H33F3N6O3
Molecular Weight594.64 g/mol
Exact Mass594.26
IUPAC Name2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
SMILESCc1ccc(C(F)(F)F)cc1CC(C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCOCC1)C3=O
InChIInChI=1S/C31H33F3N6O3/c1-18-3-4-22(31(32,33)34)14-20(18)13-19(2)36-24-5-6-35-29(41)27(24)28-37-25-15-21-17-40(8-7-39-9-11-43-12-10-39)30(42)23(21)16-26(25)38-28/h3-6,14-16,19H,7-13,17H2,1-2H3,(H,37,38)(H2,35,36,41)
InChIKeyCKDMJDZMRXJQSW-UHFFFAOYSA-N
XLogP4.58
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.64
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The IUPAC name of 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one (CID 136511284) is 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one.
What is the SMILES notation for 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The canonical SMILES for 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is Cc1ccc(C(F)(F)F)cc1CC(C)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)CN(CCN1CCOCC1)C3=O.
What is the InChIKey of 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
The InChIKey is CKDMJDZMRXJQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-18-3-4-22(31(32,33)34)14-20(18)13-19(2)36-24-5-6-35-29(41)27(24)28-37-25-15-21-17-40(8-7-39-9-11-43-12-10-39)30(42)23(21)16-26(25)38-28/h3-6,14-16,19H,7-13,17H2,1-2H3,(H,37,38)(H2,35,36,41).
What are the key properties of 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one?
2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one has a molecular weight of 594.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-methyl-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-oxo-1H-pyridin-3-yl]-6-(2-morpholin-4-ylethyl)-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one is sourced from PubChem (CID 136511284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).