(1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C28H20F5N5O6 — CID 24871653

About (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 24871653) has the molecular formula C28H20F5N5O6 and a molecular weight of 617.49 g/mol. Its IUPAC name is (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)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-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 24871653
• Molecular Formula: C28H20F5N5O6
• Molecular Weight: 617.49 g/mol
• Exact Mass: 617.13
• IUPAC Name: (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-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)NCc2ccc3c(c2)OC(F)(F)C(F)(F)O3)nc2c(F)cnn12
• InChI: InChI=1S/C28H20F5N5O6/c1-12-14-5-6-18(16(14)4-3-15(12)26(41)42)37-25(40)20-9-19(36-23-17(29)11-35-38(20)23)24(39)34-10-13-2-7-21-22(8-13)44-28(32,33)27(30,31)43-21/h2-4,7-9,11,18H,5-6,10H2,1H3,(H,34,39)(H,37,40)(H,41,42)/t18-/m1/s1
• InChIKey: UVKSGUHFSZHLRB-GOSISDBHSA-N
• XLogP: 4.18
• TPSA: 144.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)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-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 24871653) is (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-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 (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)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-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-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)NCc2ccc3c(c2)OC(F)(F)C(F)(F)O3)nc2c(F)cnn12.

What is the InChIKey of (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is UVKSGUHFSZHLRB-GOSISDBHSA-N. The full InChI is InChI=1S/C28H20F5N5O6/c1-12-14-5-6-18(16(14)4-3-15(12)26(41)42)37-25(40)20-9-19(36-23-17(29)11-35-38(20)23)24(39)34-10-13-2-7-21-22(8-13)44-28(32,33)27(30,31)43-21/h2-4,7-9,11,18H,5-6,10H2,1H3,(H,34,39)(H,37,40)(H,41,42)/t18-/m1/s1.

What are the key properties of (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

(1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-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 617.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-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 24871653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).