N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide

C29H33FN4O4S — CID 154402659

About N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide

N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide (PubChem CID 154402659) has the molecular formula C29H33FN4O4S and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide
• PubChem CID: 154402659
• Molecular Formula: C29H33FN4O4S
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide
• SMILES: O=C(C1CC1)N1CCC(CN2C(=O)C3(CC3)N=C2c2ccc(C3=CC=C[C@@](F)(NS(=O)(=O)C4CC4)C3)cc2)C1
• InChI: InChI=1S/C29H33FN4O4S/c30-29(32-39(37,38)24-9-10-24)12-1-2-23(16-29)20-3-5-21(6-4-20)25-31-28(13-14-28)27(36)34(25)18-19-11-15-33(17-19)26(35)22-7-8-22/h1-6,12,19,22,24,32H,7-11,13-18H2/t19?,29-/m1/s1
• InChIKey: UJZCEGHOWLXGGS-CFLNXXHPSA-N
• XLogP: 3.16
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide?

The IUPAC name of N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide (CID 154402659) is N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide.

What is the SMILES notation for N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide?

The canonical SMILES for N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide is O=C(C1CC1)N1CCC(CN2C(=O)C3(CC3)N=C2c2ccc(C3=CC=C[C@@](F)(NS(=O)(=O)C4CC4)C3)cc2)C1.

What is the InChIKey of N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide?

The InChIKey is UJZCEGHOWLXGGS-CFLNXXHPSA-N. The full InChI is InChI=1S/C29H33FN4O4S/c30-29(32-39(37,38)24-9-10-24)12-1-2-23(16-29)20-3-5-21(6-4-20)25-31-28(13-14-28)27(36)34(25)18-19-11-15-33(17-19)26(35)22-7-8-22/h1-6,12,19,22,24,32H,7-11,13-18H2/t19?,29-/m1/s1.

What are the key properties of N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide?

N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide has a molecular weight of 552.67 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-5-[4-[6-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-7-oxo-4,6-diazaspiro[2.4]hept-4-en-5-yl]phenyl]-1-fluorocyclohexa-2,4-dien-1-yl]cyclopropanesulfonamide is sourced from PubChem (CID 154402659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).