N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

C28H22BrF3N6O — CID 993900

About N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (PubChem CID 993900) has the molecular formula C28H22BrF3N6O and a molecular weight of 595.42 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
• PubChem CID: 993900
• Molecular Formula: C28H22BrF3N6O
• Molecular Weight: 595.42 g/mol
• Exact Mass: 594.10
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide
• SMILES: Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
• InChI: InChI=1S/C28H22BrF3N6O/c1-15-24(16(2)37(35-15)14-17-7-10-19(29)11-8-17)34-27(39)22-13-23-33-25-20-6-4-3-5-18(20)9-12-21(25)26(28(30,31)32)38(23)36-22/h3-8,10-11,13H,9,12,14H2,1-2H3,(H,34,39)
• InChIKey: NNRNOEAOMRSADZ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.42
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?

The IUPAC name of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide (CID 993900) is N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3.

What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?

The InChIKey is NNRNOEAOMRSADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrF3N6O/c1-15-24(16(2)37(35-15)14-17-7-10-19(29)11-8-17)34-27(39)22-13-23-33-25-20-6-4-3-5-18(20)9-12-21(25)26(28(30,31)32)38(23)36-22/h3-8,10-11,13H,9,12,14H2,1-2H3,(H,34,39).

What are the key properties of N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide?

N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide has a molecular weight of 595.42 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-11-(trifluoromethyl)-12,13,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,13,15-heptaene-14-carboxamide is sourced from PubChem (CID 993900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).