(3S,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]piperidin-3-amine

C29H39F2N7O2 — CID 46913507

About (3S,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]piperidin-3-amine

(3S,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]piperidin-3-amine (PubChem CID 46913507) has the molecular formula C29H39F2N7O2 and a molecular weight of 555.67 g/mol. Its IUPAC name is (3S,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]piperidin-3-amine.

Molecular Properties

• Compound Name: (3S,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]piperidin-3-amine
• PubChem CID: 46913507
• Molecular Formula: C29H39F2N7O2
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.31
• IUPAC Name: (3S,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]piperidin-3-amine
• SMILES: CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC[C@@H](c5cc(F)ccc5F)[C@H](N)C4)nc3)CC2)n1
• InChI: InChI=1S/C29H39F2N7O2/c1-18(2)27-35-29(40-36-27)37-10-6-20(7-11-37)19(3)9-13-39-22-15-33-28(34-16-22)38-12-8-23(26(32)17-38)24-14-21(30)4-5-25(24)31/h4-5,14-16,18-20,23,26H,6-13,17,32H2,1-3H3/t19-,23+,26-/m1/s1
• InChIKey: BNGOOOCPKCODTG-FRPAHBMMSA-N
• XLogP: 4.90
• 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	555.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,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]piperidin-3-amine?

The IUPAC name of (3S,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]piperidin-3-amine (CID 46913507) is (3S,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]piperidin-3-amine.

What is the SMILES notation for (3S,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]piperidin-3-amine?

The canonical SMILES for (3S,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]piperidin-3-amine is CC(C)c1noc(N2CCC([C@H](C)CCOc3cnc(N4CC[C@@H](c5cc(F)ccc5F)[C@H](N)C4)nc3)CC2)n1.

What is the InChIKey of (3S,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]piperidin-3-amine?

The InChIKey is BNGOOOCPKCODTG-FRPAHBMMSA-N. The full InChI is InChI=1S/C29H39F2N7O2/c1-18(2)27-35-29(40-36-27)37-10-6-20(7-11-37)19(3)9-13-39-22-15-33-28(34-16-22)38-12-8-23(26(32)17-38)24-14-21(30)4-5-25(24)31/h4-5,14-16,18-20,23,26H,6-13,17,32H2,1-3H3/t19-,23+,26-/m1/s1.

What are the key properties of (3S,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]piperidin-3-amine?

(3S,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]piperidin-3-amine has a molecular weight of 555.67 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,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]piperidin-3-amine is sourced from PubChem (CID 46913507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).