[2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C58H47F10N11O9 — CID 157198448

About [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

[2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 157198448) has the molecular formula C58H47F10N11O9 and a molecular weight of 1232.06 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 157198448
• Molecular Formula: C58H47F10N11O9
• Molecular Weight: 1232.06 g/mol
• Exact Mass: 1231.34
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]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)c(C(F)(F)F)c2)nc2c(F)cnn12.Cc1c(C(=O)OCC(=O)N(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
• InChI: InChI=1S/C31H27F5N6O5.C27H20F5N5O4/c1-15-17-7-9-23(19(17)6-5-18(15)30(46)47-14-26(43)41(2)3)40-29(45)25-11-24(39-27-22(33)13-38-42(25)27)28(44)37-12-16-4-8-21(32)20(10-16)31(34,35)36;1-12-14-5-7-20(16(14)4-3-15(12)26(40)41)36-25(39)22-9-21(35-23-19(29)11-34-37(22)23)24(38)33-10-13-2-6-18(28)17(8-13)27(30,31)32/h4-6,8,10-11,13,23H,7,9,12,14H2,1-3H3,(H,37,44)(H,40,45);2-4,6,8-9,11,20H,5,7,10H2,1H3,(H,33,38)(H,36,39)(H,40,41)/t23-;20-/m00/s1
• InChIKey: AQNDONIHQOBGAB-LZZBODFTSA-N
• XLogP: 8.31
• TPSA: 260.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.06
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 157198448) is [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]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 [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]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)c(C(F)(F)F)c2)nc2c(F)cnn12.Cc1c(C(=O)OCC(=O)N(C)C)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is AQNDONIHQOBGAB-LZZBODFTSA-N. The full InChI is InChI=1S/C31H27F5N6O5.C27H20F5N5O4/c1-15-17-7-9-23(19(17)6-5-18(15)30(46)47-14-26(43)41(2)3)40-29(45)25-11-24(39-27-22(33)13-38-42(25)27)28(44)37-12-16-4-8-21(32)20(10-16)31(34,35)36;1-12-14-5-7-20(16(14)4-3-15(12)26(40)41)36-25(39)22-9-21(35-23-19(29)11-34-37(22)23)24(38)33-10-13-2-6-18(28)17(8-13)27(30,31)32/h4-6,8,10-11,13,23H,7,9,12,14H2,1-3H3,(H,37,44)(H,40,45);2-4,6,8-9,11,20H,5,7,10H2,1H3,(H,33,38)(H,36,39)(H,40,41)/t23-;20-/m00/s1.

What are the key properties of [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

[2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 1232.06 g/mol, XLogP of 8.31, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl] (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 157198448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).