5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C27H27ClFN3O3 — CID 175223794

About 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175223794) has the molecular formula C27H27ClFN3O3 and a molecular weight of 495.98 g/mol. Its IUPAC name is 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175223794
• Molecular Formula: C27H27ClFN3O3
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.17
• IUPAC Name: 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(O[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CNCC1CCC(=O)N1
• InChI: InChI=1S/C27H27ClFN3O3/c1-34-26-16(14-30-15-17-9-12-25(33)31-17)13-22(28)27(32-26)35-24-11-10-19-18(6-4-7-21(19)24)20-5-2-3-8-23(20)29/h2-8,13,17,24,30H,9-12,14-15H2,1H3,(H,31,33)/t17?,24-/m0/s1
• InChIKey: UTXYYKRSTSCKKB-UCSBTNPJSA-N
• XLogP: 4.98
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175223794) is 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(O[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is UTXYYKRSTSCKKB-UCSBTNPJSA-N. The full InChI is InChI=1S/C27H27ClFN3O3/c1-34-26-16(14-30-15-17-9-12-25(33)31-17)13-22(28)27(32-26)35-24-11-10-19-18(6-4-7-21(19)24)20-5-2-3-8-23(20)29/h2-8,13,17,24,30H,9-12,14-15H2,1H3,(H,31,33)/t17?,24-/m0/s1.

What are the key properties of 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 495.98 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175223794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).