methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate

C83H89F4N7O11 — CID 165082144

About methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate

methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 165082144) has the molecular formula C83H89F4N7O11 and a molecular weight of 1436.65 g/mol. Its IUPAC name is methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 165082144
• Molecular Formula: C83H89F4N7O11
• Molecular Weight: 1436.65 g/mol
• Exact Mass: 1435.66
• IUPAC Name: methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate
• SMILES: CC1CCCC1.COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4C)c3C)oc2cc1OC(F)F.COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(CN6CC[C@H](C)C6)c(OC)n5)c4C)c3C)oc2cc1OC(F)F
• InChI: InChI=1S/C41H44F2N4O5.C36H33F2N3O6.C6H12/c1-24-16-18-46(21-24)22-27-14-15-33(44-38(27)49-4)31-11-6-9-29(25(31)2)30-10-7-12-32(26(30)3)39-45-34-19-28(36(52-41(42)43)20-37(34)51-39)23-47-17-8-13-35(47)40(48)50-5;1-20-24(8-5-10-26(20)28-14-13-22(19-42)33(39-28)44-3)25-9-6-11-27(21(25)2)34-40-29-16-23(31(47-36(37)38)17-32(29)46-34)18-41-15-7-12-30(41)35(43)45-4;1-6-4-2-3-5-6/h6-7,9-12,14-15,19-20,24,35,41H,8,13,16-18,21-23H2,1-5H3;5-6,8-11,13-14,16-17,19,30,36H,7,12,15,18H2,1-4H3;6H,2-5H2,1H3/t24-,35-;30-;/m00./s1
• InChIKey: VHJGWLVLKNKDNN-LPDSNNMOSA-N
• XLogP: 18.03
• TPSA: 194.15 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.65
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate (CID 165082144) is methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is CC1CCCC1.COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(C=O)c(OC)n5)c4C)c3C)oc2cc1OC(F)F.COC(=O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(-c4cccc(-c5ccc(CN6CC[C@H](C)C6)c(OC)n5)c4C)c3C)oc2cc1OC(F)F.

What is the InChIKey of methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is VHJGWLVLKNKDNN-LPDSNNMOSA-N. The full InChI is InChI=1S/C41H44F2N4O5.C36H33F2N3O6.C6H12/c1-24-16-18-46(21-24)22-27-14-15-33(44-38(27)49-4)31-11-6-9-29(25(31)2)30-10-7-12-32(26(30)3)39-45-34-19-28(36(52-41(42)43)20-37(34)51-39)23-47-17-8-13-35(47)40(48)50-5;1-20-24(8-5-10-26(20)28-14-13-22(19-42)33(39-28)44-3)25-9-6-11-27(21(25)2)34-40-29-16-23(31(47-36(37)38)17-32(29)46-34)18-41-15-7-12-30(41)35(43)45-4;1-6-4-2-3-5-6/h6-7,9-12,14-15,19-20,24,35,41H,8,13,16-18,21-23H2,1-5H3;5-6,8-11,13-14,16-17,19,30,36H,7,12,15,18H2,1-4H3;6H,2-5H2,1H3/t24-,35-;30-;/m00./s1.

What are the key properties of methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate?

methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 1436.65 g/mol, XLogP of 18.03, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methylcyclopentane;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-(5-formyl-6-methoxy-2-pyridinyl)-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate;methyl (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-methoxy-5-[[(3S)-3-methylpyrrolidin-1-yl]methyl]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 165082144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).