(2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid

C32H27F5N6O5 — CID 59462036

About (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59462036) has the molecular formula C32H27F5N6O5 and a molecular weight of 670.60 g/mol. Its IUPAC name is (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59462036
• Molecular Formula: C32H27F5N6O5
• Molecular Weight: 670.60 g/mol
• Exact Mass: 670.20
• IUPAC Name: (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(C(=O)N2CCC[C@H]2C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
• InChI: InChI=1S/C32H27F5N6O5/c1-15-17-7-9-23(19(17)6-5-18(15)30(46)42-10-2-3-25(42)31(47)48)41-29(45)26-12-24(40-27-22(34)14-39-43(26)27)28(44)38-13-16-4-8-21(33)20(11-16)32(35,36)37/h4-6,8,11-12,14,23,25H,2-3,7,9-10,13H2,1H3,(H,38,44)(H,41,45)(H,47,48)/t23-,25-/m0/s1
• InChIKey: SVJOVHZNRZDUIT-ZCYQVOJMSA-N
• XLogP: 4.37
• TPSA: 146.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid (CID 59462036) is (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid is Cc1c(C(=O)N2CCC[C@H]2C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.

What is the InChIKey of (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is SVJOVHZNRZDUIT-ZCYQVOJMSA-N. The full InChI is InChI=1S/C32H27F5N6O5/c1-15-17-7-9-23(19(17)6-5-18(15)30(46)42-10-2-3-25(42)31(47)48)41-29(45)26-12-24(40-27-22(34)14-39-43(26)27)28(44)38-13-16-4-8-21(33)20(11-16)32(35,36)37/h4-6,8,11-12,14,23,25H,2-3,7,9-10,13H2,1H3,(H,38,44)(H,41,45)(H,47,48)/t23-,25-/m0/s1.

What are the key properties of (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 670.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(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-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59462036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).