(2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C30H30F3N9O — CID 171811893

About (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 171811893) has the molecular formula C30H30F3N9O and a molecular weight of 589.63 g/mol. Its IUPAC name is (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 171811893
• Molecular Formula: C30H30F3N9O
• Molecular Weight: 589.63 g/mol
• Exact Mass: 589.25
• IUPAC Name: (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1
• InChI: InChI=1S/C30H30F3N9O/c31-21-3-1-20(2-4-21)27-28(26-7-11-36-29(34)39-26)42(19-37-27)23-8-12-40(13-9-23)14-10-30(43,16-41-18-35-17-38-41)24-6-5-22(32)15-25(24)33/h1-7,11,15,17-19,23,43H,8-10,12-14,16H2,(H2,34,36,39)/t30-/m0/s1
• InChIKey: NMOMEMDAGROVHE-PMERELPUSA-N
• XLogP: 4.21
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 171811893) is (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1.

What is the InChIKey of (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is NMOMEMDAGROVHE-PMERELPUSA-N. The full InChI is InChI=1S/C30H30F3N9O/c31-21-3-1-20(2-4-21)27-28(26-7-11-36-29(34)39-26)42(19-37-27)23-8-12-40(13-9-23)14-10-30(43,16-41-18-35-17-38-41)24-6-5-22(32)15-25(24)33/h1-7,11,15,17-19,23,43H,8-10,12-14,16H2,(H2,34,36,39)/t30-/m0/s1.

What are the key properties of (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?

(2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 589.63 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 171811893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).