2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol

C27H35F2N7O3 — CID 123715013

About 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol

2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol (PubChem CID 123715013) has the molecular formula C27H35F2N7O3 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol
• PubChem CID: 123715013
• Molecular Formula: C27H35F2N7O3
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.28
• IUPAC Name: 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol
• SMILES: CC(Oc1cnc(N2CC(N)C(c3cc(F)ccc3F)C2)nc1)C1CCN(c2nc(C(C)(C)CO)no2)CC1
• InChI: InChI=1S/C27H35F2N7O3/c1-16(17-6-8-35(9-7-17)26-33-24(34-39-26)27(2,3)15-37)38-19-11-31-25(32-12-19)36-13-21(23(30)14-36)20-10-18(28)4-5-22(20)29/h4-5,10-12,16-17,21,23,37H,6-9,13-15,30H2,1-3H3
• InChIKey: NOIRVHYOMDHJRL-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol?

The IUPAC name of 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol (CID 123715013) is 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol.

What is the SMILES notation for 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol?

The canonical SMILES for 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol is CC(Oc1cnc(N2CC(N)C(c3cc(F)ccc3F)C2)nc1)C1CCN(c2nc(C(C)(C)CO)no2)CC1.

What is the InChIKey of 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol?

The InChIKey is NOIRVHYOMDHJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N7O3/c1-16(17-6-8-35(9-7-17)26-33-24(34-39-26)27(2,3)15-37)38-19-11-31-25(32-12-19)36-13-21(23(30)14-36)20-10-18(28)4-5-22(20)29/h4-5,10-12,16-17,21,23,37H,6-9,13-15,30H2,1-3H3.

What are the key properties of 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol?

2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol has a molecular weight of 543.62 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[1-[2-[3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 123715013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).