3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one

C29H31ClF3N5O — CID 155687501

About 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one

3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one (PubChem CID 155687501) has the molecular formula C29H31ClF3N5O and a molecular weight of 558.05 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one
• PubChem CID: 155687501
• Molecular Formula: C29H31ClF3N5O
• Molecular Weight: 558.05 g/mol
• Exact Mass: 557.22
• IUPAC Name: 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one
• SMILES: C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCCNc3ncccc31)C2)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H31ClF3N5O/c1-17(19-6-4-7-20(16-19)29(31,32)33)36-27-23-14-18(15-24(23)37-28(30)38-27)10-11-25(39)21-8-2-3-12-34-26-22(21)9-5-13-35-26/h4-7,9,13,16-18,21H,2-3,8,10-12,14-15H2,1H3,(H,34,35)(H,36,37,38)/t17-,18?,21?/m1/s1
• InChIKey: FOKKCFKJAZMHRS-MPQSDHOMSA-N
• XLogP: 7.16
• TPSA: 79.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one?

The IUPAC name of 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one (CID 155687501) is 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one.

What is the SMILES notation for 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one?

The canonical SMILES for 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one is C[C@@H](Nc1nc(Cl)nc2c1CC(CCC(=O)C1CCCCNc3ncccc31)C2)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one?

The InChIKey is FOKKCFKJAZMHRS-MPQSDHOMSA-N. The full InChI is InChI=1S/C29H31ClF3N5O/c1-17(19-6-4-7-20(16-19)29(31,32)33)36-27-23-14-18(15-24(23)37-28(30)38-27)10-11-25(39)21-8-2-3-12-34-26-22(21)9-5-13-35-26/h4-7,9,13,16-18,21H,2-3,8,10-12,14-15H2,1H3,(H,34,35)(H,36,37,38)/t17-,18?,21?/m1/s1.

What are the key properties of 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one?

3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one has a molecular weight of 558.05 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-(5,6,7,8,9,10-hexahydropyrido[2,3-b]azocin-5-yl)propan-1-one is sourced from PubChem (CID 155687501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).