methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate

C42H51F2N5O5S — CID 158185097

About methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate (PubChem CID 158185097) has the molecular formula C42H51F2N5O5S and a molecular weight of 775.96 g/mol. Its IUPAC name is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
• PubChem CID: 158185097
• Molecular Formula: C42H51F2N5O5S
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.36
• IUPAC Name: methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
• SMILES: C=CC(=O)Nc1cncc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)cc2)c1
• InChI: InChI=1S/C42H51F2N5O5S/c1-3-39(50)46-34-23-37(25-45-24-34)55(52,53)36-13-11-35(12-14-36)49-27-41(44,28-49)26-48-19-15-31(16-20-48)42(29-47-17-6-18-47,32-8-5-9-33(43)22-32)38-10-4-7-30(38)21-40(51)54-2/h3,5,8-9,11-14,22-25,30-31,38H,1,4,6-7,10,15-21,26-29H2,2H3,(H,46,50)/t30-,38+,42+/m1/s1
• InChIKey: FZAYBXXUYOAMAM-IASJYKIISA-N
• XLogP: 6.04
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate (CID 158185097) is methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate is C=CC(=O)Nc1cncc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5CC(=O)OC)CC4)C3)cc2)c1.

What is the InChIKey of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate?

The InChIKey is FZAYBXXUYOAMAM-IASJYKIISA-N. The full InChI is InChI=1S/C42H51F2N5O5S/c1-3-39(50)46-34-23-37(25-45-24-34)55(52,53)36-13-11-35(12-14-36)49-27-41(44,28-49)26-48-19-15-31(16-20-48)42(29-47-17-6-18-47,32-8-5-9-33(43)22-32)38-10-4-7-30(38)21-40(51)54-2/h3,5,8-9,11-14,22-25,30-31,38H,1,4,6-7,10,15-21,26-29H2,2H3,(H,46,50)/t30-,38+,42+/m1/s1.

What are the key properties of methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate?

methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate has a molecular weight of 775.96 g/mol, XLogP of 6.04, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate is sourced from PubChem (CID 158185097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).