(3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

C27H34F3N7O2 — CID 46913701

About (3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

(3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 46913701) has the molecular formula C27H34F3N7O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is (3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
• PubChem CID: 46913701
• Molecular Formula: C27H34F3N7O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.27
• IUPAC Name: (3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
• SMILES: CCc1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@@H](N)[C@H](c5cc(F)c(F)cc5F)C4)nc3)CC2)n1
• InChI: InChI=1S/C27H34F3N7O2/c1-3-25-34-27(39-35-25)36-7-4-17(5-8-36)16(2)6-9-38-18-12-32-26(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/t16-,20+,24-/m1/s1
• InChIKey: UBKKPLJBCFVYIV-AAORUROXSA-N
• XLogP: 4.09
• TPSA: 106.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 46913701) is (3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine.

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

The canonical SMILES for (3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is CCc1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@@H](N)[C@H](c5cc(F)c(F)cc5F)C4)nc3)CC2)n1.

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

The InChIKey is UBKKPLJBCFVYIV-AAORUROXSA-N. The full InChI is InChI=1S/C27H34F3N7O2/c1-3-25-34-27(39-35-25)36-7-4-17(5-8-36)16(2)6-9-38-18-12-32-26(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/t16-,20+,24-/m1/s1.

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

(3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 545.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[5-[(3R)-3-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 46913701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).