(1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C32H34N6O4 — CID 59462198

About (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462198) has the molecular formula C32H34N6O4 and a molecular weight of 566.66 g/mol. Its IUPAC name is (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59462198
• Molecular Formula: C32H34N6O4
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.26
• IUPAC Name: (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CCN(Cc3ccccc3)CC2)nc2ccnn12
• InChI: InChI=1S/C32H34N6O4/c1-20-23-9-10-26(25(23)8-7-24(20)32(41)42)36-31(40)28-17-27(35-29-11-14-34-38(28)29)30(39)33-18-21-12-15-37(16-13-21)19-22-5-3-2-4-6-22/h2-8,11,14,17,21,26H,9-10,12-13,15-16,18-19H2,1H3,(H,33,39)(H,36,40)(H,41,42)/t26-/m0/s1
• InChIKey: UPOSVAXXGILDBQ-SANMLTNESA-N
• XLogP: 3.80
• TPSA: 128.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462198) is (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCC2CCN(Cc3ccccc3)CC2)nc2ccnn12.

What is the InChIKey of (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is UPOSVAXXGILDBQ-SANMLTNESA-N. The full InChI is InChI=1S/C32H34N6O4/c1-20-23-9-10-26(25(23)8-7-24(20)32(41)42)36-31(40)28-17-27(35-29-11-14-34-38(28)29)30(39)33-18-21-12-15-37(16-13-21)19-22-5-3-2-4-6-22/h2-8,11,14,17,21,26H,9-10,12-13,15-16,18-19H2,1H3,(H,33,39)(H,36,40)(H,41,42)/t26-/m0/s1.

What are the key properties of (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 566.66 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[(1-benzylpiperidin-4-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).