N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide

C32H30F2N4O3 — CID 58117322

About N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide (PubChem CID 58117322) has the molecular formula C32H30F2N4O3 and a molecular weight of 556.61 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide
• PubChem CID: 58117322
• Molecular Formula: C32H30F2N4O3
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.23
• IUPAC Name: N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide
• SMILES: O=C1CC=C(C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)C=C1C1=Cc2cc(CN3CCC(O)CC3)ccc2C1
• InChI: InChI=1S/C32H30F2N4O3/c33-29-5-2-21(12-30(29)34)18-38-19-26(16-35-38)36-32(41)23-4-6-31(40)28(15-23)25-13-22-3-1-20(11-24(22)14-25)17-37-9-7-27(39)8-10-37/h1-5,11-12,14-16,19,27,39H,6-10,13,17-18H2,(H,36,41)
• InChIKey: ISBMWBILPSMSDE-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide?

The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide (CID 58117322) is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide.

What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide?

The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide is O=C1CC=C(C(=O)Nc2cnn(Cc3ccc(F)c(F)c3)c2)C=C1C1=Cc2cc(CN3CCC(O)CC3)ccc2C1.

What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide?

The InChIKey is ISBMWBILPSMSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O3/c33-29-5-2-21(12-30(29)34)18-38-19-26(16-35-38)36-32(41)23-4-6-31(40)28(15-23)25-13-22-3-1-20(11-24(22)14-25)17-37-9-7-27(39)8-10-37/h1-5,11-12,14-16,19,27,39H,6-10,13,17-18H2,(H,36,41).

What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide?

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-hydroxypiperidin-1-yl)methyl]-1H-inden-2-yl]-4-oxocyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 58117322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).