N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide

C37H47FN4O3S — CID 142446686

About N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide

N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide (PubChem CID 142446686) has the molecular formula C37H47FN4O3S and a molecular weight of 646.87 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide
• PubChem CID: 142446686
• Molecular Formula: C37H47FN4O3S
• Molecular Weight: 646.87 g/mol
• Exact Mass: 646.34
• IUPAC Name: N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCCCC4)cc3)C2)CC1
• InChI: InChI=1S/C37H47FN4O3S/c1-2-36(43)40-35-13-7-12-34(35)37(26-39,29-8-6-9-30(38)22-29)28-18-20-41(21-19-28)23-27-24-42(25-27)31-14-16-33(17-15-31)46(44,45)32-10-4-3-5-11-32/h2,6,8-9,14-17,22,27-28,32,34-35H,1,3-5,7,10-13,18-21,23-25H2,(H,40,43)/t34-,35-,37-/m0/s1
• InChIKey: VATXEJBKNIFYSU-IWQNTTPNSA-N
• XLogP: 6.01
• TPSA: 93.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.87
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide (CID 142446686) is N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide is C=CC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCCCC4)cc3)C2)CC1.

What is the InChIKey of N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide?

The InChIKey is VATXEJBKNIFYSU-IWQNTTPNSA-N. The full InChI is InChI=1S/C37H47FN4O3S/c1-2-36(43)40-35-13-7-12-34(35)37(26-39,29-8-6-9-30(38)22-29)28-18-20-41(21-19-28)23-27-24-42(25-27)31-14-16-33(17-15-31)46(44,45)32-10-4-3-5-11-32/h2,6,8-9,14-17,22,27-28,32,34-35H,1,3-5,7,10-13,18-21,23-25H2,(H,40,43)/t34-,35-,37-/m0/s1.

What are the key properties of N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide?

N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide has a molecular weight of 646.87 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[(S)-cyano-[1-[[1-(4-cyclohexylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-(3-fluorophenyl)methyl]cyclopentyl]prop-2-enamide is sourced from PubChem (CID 142446686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).