N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C27H25BrN6O2 — CID 175145513

About N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 175145513) has the molecular formula C27H25BrN6O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 175145513
• Molecular Formula: C27H25BrN6O2
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.12
• IUPAC Name: N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@H]2C=Cc3ccc(Br)cc32)cc1
• InChI: InChI=1S/C27H25BrN6O2/c1-15-24(16(2)33-32-15)18-5-9-20(10-6-18)30-27(36)25(31-26(35)23-12-13-29-34(23)3)21-11-7-17-4-8-19(28)14-22(17)21/h4-14,21,25H,1-3H3,(H,30,36)(H,31,35)(H,32,33)/t21-,25-/m0/s1
• InChIKey: MJEAESPSHUQOFU-OFVILXPXSA-N
• XLogP: 4.74
• TPSA: 104.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 175145513) is N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)[C@H]2C=Cc3ccc(Br)cc32)cc1.

What is the InChIKey of N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is MJEAESPSHUQOFU-OFVILXPXSA-N. The full InChI is InChI=1S/C27H25BrN6O2/c1-15-24(16(2)33-32-15)18-5-9-20(10-6-18)30-27(36)25(31-26(35)23-12-13-29-34(23)3)21-11-7-17-4-8-19(28)14-22(17)21/h4-14,21,25H,1-3H3,(H,30,36)(H,31,35)(H,32,33)/t21-,25-/m0/s1.

What are the key properties of N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 545.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(1S)-6-bromo-1H-inden-1-yl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 175145513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).