4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide

C26H21F3N6O — CID 170610391

IUPAC4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide
SMILESO=C(NCc1ncc(C(F)(F)F)[nH]1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)21-12-30-22(34-21)13-31-25(36)15-7-5-14(6-8-15)24-17-4-2-1-3-16(17)23-18-11-32-35-19(18)9-10-20(23)33-24/h5-12H,1-4,13H2,(H,30,34)(H,31,36)(H,32,35)
InChIKeyLLFRMYMUCJAPRP-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.33
Rot. Bonds4

About 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide

4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide (PubChem CID 170610391) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide
PubChem CID170610391
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide
SMILESO=C(NCc1ncc(C(F)(F)F)[nH]1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1
InChIInChI=1S/C26H21F3N6O/c27-26(28,29)21-12-30-22(34-21)13-31-25(36)15-7-5-14(6-8-15)24-17-4-2-1-3-16(17)23-18-11-32-35-19(18)9-10-20(23)33-24/h5-12H,1-4,13H2,(H,30,34)(H,31,36)(H,32,35)
InChIKeyLLFRMYMUCJAPRP-UHFFFAOYSA-N
XLogP5.33
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide?
The IUPAC name of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide (CID 170610391) is 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide?
The canonical SMILES for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide is O=C(NCc1ncc(C(F)(F)F)[nH]1)c1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)cc1.
What is the InChIKey of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide?
The InChIKey is LLFRMYMUCJAPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c27-26(28,29)21-12-30-22(34-21)13-31-25(36)15-7-5-14(6-8-15)24-17-4-2-1-3-16(17)23-18-11-32-35-19(18)9-10-20(23)33-24/h5-12H,1-4,13H2,(H,30,34)(H,31,36)(H,32,35).
What are the key properties of 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide?
4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide has a molecular weight of 490.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 170610391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).