N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C30H21ClF5N5O2 — CID 171577945

About N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171577945) has the molecular formula C30H21ClF5N5O2 and a molecular weight of 613.97 g/mol. Its IUPAC name is N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 171577945
• Molecular Formula: C30H21ClF5N5O2
• Molecular Weight: 613.97 g/mol
• Exact Mass: 613.13
• IUPAC Name: N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc(-c2cnn(C3CC3)c2)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H21ClF5N5O2/c31-23-4-1-17(32)10-22(23)26-25-24(38-28(42)14-7-16(30(34,35)36)9-18(33)8-14)11-21(15-12-37-41(13-15)19-2-3-19)20-5-6-40(27(20)25)29(43)39-26/h1,4,7-13,19,26H,2-3,5-6H2,(H,38,42)(H,39,43)
• InChIKey: IQHREZYCRBWRMZ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.97
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171577945) is N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(-c2cnn(C3CC3)c2)c2c3c1C(c1cc(F)ccc1Cl)NC(=O)N3CC2)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is IQHREZYCRBWRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF5N5O2/c31-23-4-1-17(32)10-22(23)26-25-24(38-28(42)14-7-16(30(34,35)36)9-18(33)8-14)11-21(15-12-37-41(13-15)19-2-3-19)20-5-6-40(27(20)25)29(43)39-26/h1,4,7-13,19,26H,2-3,5-6H2,(H,38,42)(H,39,43).

What are the key properties of N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 613.97 g/mol, XLogP of 7.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(2-chloro-5-fluorophenyl)-5-(1-cyclopropylpyrazol-4-yl)-11-oxo-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171577945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).