3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one

C22H22ClF3N4O3S — CID 162763259

About 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one (PubChem CID 162763259) has the molecular formula C22H22ClF3N4O3S and a molecular weight of 514.96 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one
• PubChem CID: 162763259
• Molecular Formula: C22H22ClF3N4O3S
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.11
• IUPAC Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C13CN1S(=O)(=O)C3)C2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C22H22ClF3N4O3S/c1-11(13-3-2-4-14(18(13)24)19(25)26)27-20-15-7-12(8-16(15)28-21(23)29-20)5-6-17(31)22-9-30(22)34(32,33)10-22/h2-4,11-12,19H,5-10H2,1H3,(H,27,28,29)/t11-,12?,22?,30?/m1/s1
• InChIKey: MUERVLGPCNOIFF-QEOGIZALSA-N
• XLogP: 3.84
• TPSA: 92.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.96
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one?

The IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one (CID 162763259) is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one.

What is the SMILES notation for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one?

The canonical SMILES for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C13CN1S(=O)(=O)C3)C2)c1cccc(C(F)F)c1F.

What is the InChIKey of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one?

The InChIKey is MUERVLGPCNOIFF-QEOGIZALSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3S/c1-11(13-3-2-4-14(18(13)24)19(25)26)27-20-15-7-12(8-16(15)28-21(23)29-20)5-6-17(31)22-9-30(22)34(32,33)10-22/h2-4,11-12,19H,5-10H2,1H3,(H,27,28,29)/t11-,12?,22?,30?/m1/s1.

What are the key properties of 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one?

3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one has a molecular weight of 514.96 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(2,2-dioxo-2λ6-thia-1-azabicyclo[2.1.0]pentan-4-yl)propan-1-one is sourced from PubChem (CID 162763259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).