(1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C33H26ClFN6O5 — CID 25018382

About (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25018382) has the molecular formula C33H26ClFN6O5 and a molecular weight of 641.06 g/mol. Its IUPAC name is (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 25018382
• Molecular Formula: C33H26ClFN6O5
• Molecular Weight: 641.06 g/mol
• Exact Mass: 640.16
• IUPAC Name: (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)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)NCc2ccc(F)cc2)nc2c(C(=O)Nc3ccccc3Cl)cnn12
• InChI: InChI=1S/C33H26ClFN6O5/c1-17-20-12-13-25(22(20)11-10-21(17)33(45)46)39-32(44)28-14-27(31(43)36-15-18-6-8-19(35)9-7-18)38-29-23(16-37-41(28)29)30(42)40-26-5-3-2-4-24(26)34/h2-11,14,16,25H,12-13,15H2,1H3,(H,36,43)(H,39,44)(H,40,42)(H,45,46)/t25-/m1/s1
• InChIKey: CLTVQVRTNXMBOW-RUZDIDTESA-N
• XLogP: 5.13
• TPSA: 154.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.06
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25018382) is (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)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 (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)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)NCc2ccc(F)cc2)nc2c(C(=O)Nc3ccccc3Cl)cnn12.

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

The InChIKey is CLTVQVRTNXMBOW-RUZDIDTESA-N. The full InChI is InChI=1S/C33H26ClFN6O5/c1-17-20-12-13-25(22(20)11-10-21(17)33(45)46)39-32(44)28-14-27(31(43)36-15-18-6-8-19(35)9-7-18)38-29-23(16-37-41(28)29)30(42)40-26-5-3-2-4-24(26)34/h2-11,14,16,25H,12-13,15H2,1H3,(H,36,43)(H,39,44)(H,40,42)(H,45,46)/t25-/m1/s1.

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

(1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 641.06 g/mol, XLogP of 5.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[3-[(2-chlorophenyl)carbamoyl]-5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25018382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).