6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

C28H27BrF3N5O5 — CID 118172267

About 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide

6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (PubChem CID 118172267) has the molecular formula C28H27BrF3N5O5 and a molecular weight of 650.45 g/mol. Its IUPAC name is 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• PubChem CID: 118172267
• Molecular Formula: C28H27BrF3N5O5
• Molecular Weight: 650.45 g/mol
• Exact Mass: 649.11
• IUPAC Name: 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)NC(CO)(CO)CO)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
• InChI: InChI=1S/C28H27BrF3N5O5/c1-15-24(34-26(42)21-10-23(28(30,31)32)33-22-8-7-19(29)9-20(21)22)16(2)37(36-15)11-17-3-5-18(6-4-17)25(41)35-27(12-38,13-39)14-40/h3-10,38-40H,11-14H2,1-2H3,(H,34,42)(H,35,41)
• InChIKey: NNZGNXQWWQLOOY-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 149.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.45
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The IUPAC name of 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide (CID 118172267) is 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The canonical SMILES for 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is Cc1nn(Cc2ccc(C(=O)NC(CO)(CO)CO)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12.

What is the InChIKey of 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

The InChIKey is NNZGNXQWWQLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrF3N5O5/c1-15-24(34-26(42)21-10-23(28(30,31)32)33-22-8-7-19(29)9-20(21)22)16(2)37(36-15)11-17-3-5-18(6-4-17)25(41)35-27(12-38,13-39)14-40/h3-10,38-40H,11-14H2,1-2H3,(H,34,42)(H,35,41).

What are the key properties of 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide?

6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide has a molecular weight of 650.45 g/mol, XLogP of 3.58, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[1-[[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide is sourced from PubChem (CID 118172267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).