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

C26H31ClF3IN4O — CID 155688156

About 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[(8S)-8-iodoazocan-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-[(8S)-8-iodoazocan-4-yl]propan-1-one (PubChem CID 155688156) has the molecular formula C26H31ClF3IN4O and a molecular weight of 634.91 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-[(8S)-8-iodoazocan-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-[(8S)-8-iodoazocan-4-yl]propan-1-one
• PubChem CID: 155688156
• Molecular Formula: C26H31ClF3IN4O
• Molecular Weight: 634.91 g/mol
• Exact Mass: 634.12
• IUPAC Name: 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[(8S)-8-iodoazocan-4-yl]propan-1-one
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCC[C@H](I)NCC1)C2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C26H31ClF3IN4O/c1-14(17-5-3-6-18(23(17)28)24(29)30)33-25-19-12-15(13-20(19)34-26(27)35-25)8-9-21(36)16-4-2-7-22(31)32-11-10-16/h3,5-6,14-16,22,24,32H,2,4,7-13H2,1H3,(H,33,34,35)/t14-,15?,16?,22-/m1/s1
• InChIKey: NRXHLSHFSZMOHQ-VBCZASBNSA-N
• XLogP: 6.98
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.91
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
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-C-halo', '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-[(8S)-8-iodoazocan-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-[(8S)-8-iodoazocan-4-yl]propan-1-one (CID 155688156) is 3-[2-chloro-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-[(8S)-8-iodoazocan-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-[(8S)-8-iodoazocan-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-[(8S)-8-iodoazocan-4-yl]propan-1-one is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCC[C@H](I)NCC1)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-[(8S)-8-iodoazocan-4-yl]propan-1-one?

The InChIKey is NRXHLSHFSZMOHQ-VBCZASBNSA-N. The full InChI is InChI=1S/C26H31ClF3IN4O/c1-14(17-5-3-6-18(23(17)28)24(29)30)33-25-19-12-15(13-20(19)34-26(27)35-25)8-9-21(36)16-4-2-7-22(31)32-11-10-16/h3,5-6,14-16,22,24,32H,2,4,7-13H2,1H3,(H,33,34,35)/t14-,15?,16?,22-/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-[(8S)-8-iodoazocan-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-[(8S)-8-iodoazocan-4-yl]propan-1-one has a molecular weight of 634.91 g/mol, XLogP of 6.98, 8 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-[(8S)-8-iodoazocan-4-yl]propan-1-one is sourced from PubChem (CID 155688156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).