3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one

C24H28ClF4IN4O — CID 162763010

About 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one

3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one (PubChem CID 162763010) has the molecular formula C24H28ClF4IN4O and a molecular weight of 626.86 g/mol. Its IUPAC name is 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one
• PubChem CID: 162763010
• Molecular Formula: C24H28ClF4IN4O
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.09
• IUPAC Name: 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one
• SMILES: CI(Nc1nc(Cl)nc2c1CC(CCC(=O)C1(C)CN(CCF)C1)C2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C24H28ClF4IN4O/c1-24(12-34(13-24)9-8-26)19(35)7-6-14-10-16-18(11-14)31-23(25)32-22(16)33-30(2)17-5-3-4-15(20(17)27)21(28)29/h3-5,14,21H,6-13H2,1-2H3,(H,31,32,33)
• InChIKey: GYLMAAOKALAZHO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one?

The IUPAC name of 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one (CID 162763010) is 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one.

What is the SMILES notation for 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one?

The canonical SMILES for 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one is CI(Nc1nc(Cl)nc2c1CC(CCC(=O)C1(C)CN(CCF)C1)C2)c1cccc(C(F)F)c1F.

What is the InChIKey of 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one?

The InChIKey is GYLMAAOKALAZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF4IN4O/c1-24(12-34(13-24)9-8-26)19(35)7-6-14-10-16-18(11-14)31-23(25)32-22(16)33-30(2)17-5-3-4-15(20(17)27)21(28)29/h3-5,14,21H,6-13H2,1-2H3,(H,31,32,33).

What are the key properties of 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one?

3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one has a molecular weight of 626.86 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[[3-(difluoromethyl)-2-fluorophenyl]-methyl-λ3-iodanyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[1-(2-fluoroethyl)-3-methylazetidin-3-yl]propan-1-one is sourced from PubChem (CID 162763010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).