(3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride

C27H35ClF3N7O2 — CID 162333655

About (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride

(3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride (PubChem CID 162333655) has the molecular formula C27H35ClF3N7O2 and a molecular weight of 582.07 g/mol. Its IUPAC name is (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

• Compound Name: (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
• PubChem CID: 162333655
• Molecular Formula: C27H35ClF3N7O2
• Molecular Weight: 582.07 g/mol
• Exact Mass: 581.25
• IUPAC Name: (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride
• SMILES: CC(C)c1noc(N2CCC(CCCOc3cnc(N4C[C@H](c5cc(F)c(F)cc5F)[C@@H](N)C4)nc3)CC2)n1.Cl
• InChI: InChI=1S/C27H34F3N7O2.ClH/c1-16(2)25-34-27(39-35-25)36-7-5-17(6-8-36)4-3-9-38-18-12-32-26(33-13-18)37-14-20(24(31)15-37)19-10-22(29)23(30)11-21(19)28;/h10-13,16-17,20,24H,3-9,14-15,31H2,1-2H3;1H/t20-,24+;/m1./s1
• InChIKey: YNAQQKZIIIQZTQ-UFZJIDKFSA-N
• XLogP: 4.83
• TPSA: 106.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.07
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride?

The IUPAC name of (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride (CID 162333655) is (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride.

What is the SMILES notation for (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride?

The canonical SMILES for (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride is CC(C)c1noc(N2CCC(CCCOc3cnc(N4C[C@H](c5cc(F)c(F)cc5F)[C@@H](N)C4)nc3)CC2)n1.Cl.

What is the InChIKey of (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride?

The InChIKey is YNAQQKZIIIQZTQ-UFZJIDKFSA-N. The full InChI is InChI=1S/C27H34F3N7O2.ClH/c1-16(2)25-34-27(39-35-25)36-7-5-17(6-8-36)4-3-9-38-18-12-32-26(33-13-18)37-14-20(24(31)15-37)19-10-22(29)23(30)11-21(19)28;/h10-13,16-17,20,24H,3-9,14-15,31H2,1-2H3;1H/t20-,24+;/m1./s1.

What are the key properties of (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride?

(3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 582.07 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[5-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 162333655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).