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

C27H36FN7O2 — CID 66696153

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

(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine (PubChem CID 66696153) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is (3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine
• PubChem CID: 66696153
• Molecular Formula: C27H36FN7O2
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.29
• IUPAC Name: (3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine
• SMILES: Cc1ccc(F)c([C@H]2CN(c3ncc(O[C@@H](C)C4CCN(c5nc(C(C)C)no5)CC4)cn3)C[C@@H]2N)c1
• InChI: InChI=1S/C27H36FN7O2/c1-16(2)25-32-27(37-33-25)34-9-7-19(8-10-34)18(4)36-20-12-30-26(31-13-20)35-14-22(24(29)15-35)21-11-17(3)5-6-23(21)28/h5-6,11-13,16,18-19,22,24H,7-10,14-15,29H2,1-4H3/t18-,22+,24-/m0/s1
• InChIKey: ILTAXYVFFJYQQQ-ANJVHQHFSA-N
• XLogP: 4.05
• TPSA: 106.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine (CID 66696153) is (3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine.

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

The canonical SMILES for (3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine is Cc1ccc(F)c([C@H]2CN(c3ncc(O[C@@H](C)C4CCN(c5nc(C(C)C)no5)CC4)cn3)C[C@@H]2N)c1.

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

The InChIKey is ILTAXYVFFJYQQQ-ANJVHQHFSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-16(2)25-32-27(37-33-25)34-9-7-19(8-10-34)18(4)36-20-12-30-26(31-13-20)35-14-22(24(29)15-35)21-11-17(3)5-6-23(21)28/h5-6,11-13,16,18-19,22,24H,7-10,14-15,29H2,1-4H3/t18-,22+,24-/m0/s1.

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

(3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine has a molecular weight of 509.63 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(2-fluoro-5-methylphenyl)-1-[5-[(1S)-1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]ethoxy]pyrimidin-2-yl]pyrrolidin-3-amine is sourced from PubChem (CID 66696153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).