2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid

C23H22ClF3N4O4 — CID 170331276

About 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid

2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid (PubChem CID 170331276) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid
• PubChem CID: 170331276
• Molecular Formula: C23H22ClF3N4O4
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.13
• IUPAC Name: 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid
• SMILES: CN(C(=O)C1CCC(=O)N1C(=O)O)[C@@H](c1ccc(NC2Cc3ccc(Cl)cc3C2)cn1)C(F)(F)F
• InChI: InChI=1S/C23H22ClF3N4O4/c1-30(21(33)18-6-7-19(32)31(18)22(34)35)20(23(25,26)27)17-5-4-15(11-28-17)29-16-9-12-2-3-14(24)8-13(12)10-16/h2-5,8,11,16,18,20,29H,6-7,9-10H2,1H3,(H,34,35)/t16?,18?,20-/m0/s1
• InChIKey: KJHGXRYVRGNMHU-NLPFYKDJSA-N
• XLogP: 4.05
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid (CID 170331276) is 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid is CN(C(=O)C1CCC(=O)N1C(=O)O)[C@@H](c1ccc(NC2Cc3ccc(Cl)cc3C2)cn1)C(F)(F)F.

What is the InChIKey of 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid?

The InChIKey is KJHGXRYVRGNMHU-NLPFYKDJSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4/c1-30(21(33)18-6-7-19(32)31(18)22(34)35)20(23(25,26)27)17-5-4-15(11-28-17)29-16-9-12-2-3-14(24)8-13(12)10-16/h2-5,8,11,16,18,20,29H,6-7,9-10H2,1H3,(H,34,35)/t16?,18?,20-/m0/s1.

What are the key properties of 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid?

2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid has a molecular weight of 510.90 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-[5-[(5-chloro-2,3-dihydro-1H-inden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-methylcarbamoyl]-5-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170331276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).