3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H21F4N7O2 — CID 155136217

About 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 155136217) has the molecular formula C29H21F4N7O2 and a molecular weight of 575.53 g/mol. Its IUPAC name is 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 155136217
• Molecular Formula: C29H21F4N7O2
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.17
• IUPAC Name: 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: CCc1ncc(C2=C(c3cnc(NC4N=C(c5ccccc5)c5cccc(F)c5NC4=O)o3)N=C(C(F)(F)F)C2)cn1
• InChI: InChI=1S/C29H21F4N7O2/c1-2-22-34-12-16(13-35-22)18-11-21(29(31,32)33)37-25(18)20-14-36-28(42-20)40-26-27(41)39-24-17(9-6-10-19(24)30)23(38-26)15-7-4-3-5-8-15/h3-10,12-14,26H,2,11H2,1H3,(H,36,40)(H,39,41)
• InChIKey: ZKUOPQDPLZAGAC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 155136217) is 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCc1ncc(C2=C(c3cnc(NC4N=C(c5ccccc5)c5cccc(F)c5NC4=O)o3)N=C(C(F)(F)F)C2)cn1.

What is the InChIKey of 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is ZKUOPQDPLZAGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N7O2/c1-2-22-34-12-16(13-35-22)18-11-21(29(31,32)33)37-25(18)20-14-36-28(42-20)40-26-27(41)39-24-17(9-6-10-19(24)30)23(38-26)15-7-4-3-5-8-15/h3-10,12-14,26H,2,11H2,1H3,(H,36,40)(H,39,41).

What are the key properties of 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 575.53 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-(2-ethylpyrimidin-5-yl)-2-(trifluoromethyl)-3H-pyrrol-5-yl]-1,3-oxazol-2-yl]amino]-9-fluoro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 155136217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).