3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one

C29H34ClF5N4O — CID 155686654

About 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[8-(1,1-difluoroprop-2-enyl)azocan-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-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one (PubChem CID 155686654) has the molecular formula C29H34ClF5N4O and a molecular weight of 585.06 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-[8-(1,1-difluoroprop-2-enyl)azocan-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-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one
• PubChem CID: 155686654
• Molecular Formula: C29H34ClF5N4O
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.23
• IUPAC Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one
• SMILES: C=CC(F)(F)C1CCCC(C(=O)CCC2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCN1
• InChI: InChI=1S/C29H34ClF5N4O/c1-3-29(34,35)24-9-4-6-18(12-13-36-24)23(40)11-10-17-14-21-22(15-17)38-28(30)39-27(21)37-16(2)19-7-5-8-20(25(19)31)26(32)33/h3,5,7-8,16-18,24,26,36H,1,4,6,9-15H2,2H3,(H,37,38,39)/t16-,17?,18?,24?/m1/s1
• InChIKey: BCSRIHZJJMJLIJ-FOHYCETESA-N
• XLogP: 7.41
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[8-(1,1-difluoroprop-2-enyl)azocan-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-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one (CID 155686654) is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[8-(1,1-difluoroprop-2-enyl)azocan-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-[8-(1,1-difluoroprop-2-enyl)azocan-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-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one is C=CC(F)(F)C1CCCC(C(=O)CCC2Cc3nc(Cl)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3C2)CCN1.

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-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one?

The InChIKey is BCSRIHZJJMJLIJ-FOHYCETESA-N. The full InChI is InChI=1S/C29H34ClF5N4O/c1-3-29(34,35)24-9-4-6-18(12-13-36-24)23(40)11-10-17-14-21-22(15-17)38-28(30)39-27(21)37-16(2)19-7-5-8-20(25(19)31)26(32)33/h3,5,7-8,16-18,24,26,36H,1,4,6,9-15H2,2H3,(H,37,38,39)/t16-,17?,18?,24?/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-[8-(1,1-difluoroprop-2-enyl)azocan-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-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one has a molecular weight of 585.06 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-[8-(1,1-difluoroprop-2-enyl)azocan-4-yl]propan-1-one is sourced from PubChem (CID 155686654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).