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

C28H38FN7O2 — CID 46912524

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

(3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine (PubChem CID 46912524) has the molecular formula C28H38FN7O2 and a molecular weight of 523.66 g/mol. Its IUPAC name is (3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine
• PubChem CID: 46912524
• Molecular Formula: C28H38FN7O2
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.31
• IUPAC Name: (3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@H](c5ccccc5F)[C@@H](N)C4)nc3)CC2)n1
• InChI: InChI=1S/C28H38FN7O2/c1-18(2)26-33-28(38-34-26)35-11-8-20(9-12-35)19(3)10-13-37-21-14-31-27(32-15-21)36-16-23(25(30)17-36)22-6-4-5-7-24(22)29/h4-7,14-15,18-20,23,25H,8-13,16-17,30H2,1-3H3/t19-,23-,25+/m1/s1
• InChIKey: OIODAVLTVHSCBY-NIDLKEISSA-N
• XLogP: 4.37
• TPSA: 106.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine (CID 46912524) is (3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine.

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

The canonical SMILES for (3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine is CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4C[C@H](c5ccccc5F)[C@@H](N)C4)nc3)CC2)n1.

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

The InChIKey is OIODAVLTVHSCBY-NIDLKEISSA-N. The full InChI is InChI=1S/C28H38FN7O2/c1-18(2)26-33-28(38-34-26)35-11-8-20(9-12-35)19(3)10-13-37-21-14-31-27(32-15-21)36-16-23(25(30)17-36)22-6-4-5-7-24(22)29/h4-7,14-15,18-20,23,25H,8-13,16-17,30H2,1-3H3/t19-,23-,25+/m1/s1.

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

(3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine has a molecular weight of 523.66 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(2-fluorophenyl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 46912524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).