(3R,4S)-4-(2,5-difluorophenyl)-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

C28H37F2N7O2 — CID 46913195

About (3R,4S)-4-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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 46913195) has the molecular formula C28H37F2N7O2 and a molecular weight of 541.65 g/mol. Its IUPAC name is (3R,4S)-4-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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: 46913195
• Molecular Formula: C28H37F2N7O2
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.30
• IUPAC Name: (3R,4S)-4-(2,5-difluorophenyl)-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](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)n1
• InChI: InChI=1S/C28H37F2N7O2/c1-17(2)26-34-28(39-35-26)36-9-6-19(7-10-36)18(3)8-11-38-21-13-32-27(33-14-21)37-15-23(25(31)16-37)22-12-20(29)4-5-24(22)30/h4-5,12-14,17-19,23,25H,6-11,15-16,31H2,1-3H3/t18-,23-,25+/m1/s1
• InChIKey: WIRWZPQMCJISLK-MQVPCNEGSA-N
• XLogP: 4.51
• 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	541.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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 46913195) is (3R,4S)-4-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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](c5cc(F)ccc5F)[C@@H](N)C4)nc3)CC2)n1.

What is the InChIKey of (3R,4S)-4-(2,5-difluorophenyl)-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 WIRWZPQMCJISLK-MQVPCNEGSA-N. The full InChI is InChI=1S/C28H37F2N7O2/c1-17(2)26-34-28(39-35-26)36-9-6-19(7-10-36)18(3)8-11-38-21-13-32-27(33-14-21)37-15-23(25(31)16-37)22-12-20(29)4-5-24(22)30/h4-5,12-14,17-19,23,25H,6-11,15-16,31H2,1-3H3/t18-,23-,25+/m1/s1.

What are the key properties of (3R,4S)-4-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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 541.65 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-4-(2,5-difluorophenyl)-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 46913195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).