5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C30H26F2IN5O6 — CID 147341161

About 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 147341161) has the molecular formula C30H26F2IN5O6 and a molecular weight of 717.47 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 147341161
• Molecular Formula: C30H26F2IN5O6
• Molecular Weight: 717.47 g/mol
• Exact Mass: 717.09
• IUPAC Name: 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: Cc1c(C(=O)OC(C)(C)I)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12
• InChI: InChI=1S/C30H26F2IN5O6/c1-14-16-7-9-22(18(16)6-5-17(14)29(43)44-30(2,3)33)37-27(40)24-11-23(36-25-19(28(41)42)13-35-38(24)25)26(39)34-12-15-4-8-20(31)21(32)10-15/h4-6,8,10-11,13,22H,7,9,12H2,1-3H3,(H,34,39)(H,37,40)(H,41,42)/t22-/m0/s1
• InChIKey: DDMZZHQZJYLDGW-QFIPXVFZSA-N
• XLogP: 4.69
• TPSA: 151.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.47
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 147341161) is 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1c(C(=O)OC(C)(C)I)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2c(C(=O)O)cnn12.

What is the InChIKey of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is DDMZZHQZJYLDGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H26F2IN5O6/c1-14-16-7-9-22(18(16)6-5-17(14)29(43)44-30(2,3)33)37-27(40)24-11-23(36-25-19(28(41)42)13-35-38(24)25)26(39)34-12-15-4-8-20(31)21(32)10-15/h4-6,8,10-11,13,22H,7,9,12H2,1-3H3,(H,34,39)(H,37,40)(H,41,42)/t22-/m0/s1.

What are the key properties of 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 717.47 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-difluorophenyl)methylcarbamoyl]-7-[[(1S)-5-(2-iodopropan-2-yloxycarbonyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 147341161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).