(2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

C31H33F3N10O — CID 171811704

About (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

(2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 171811704) has the molecular formula C31H33F3N10O and a molecular weight of 618.67 g/mol. Its IUPAC name is (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 171811704
• Molecular Formula: C31H33F3N10O
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.28
• IUPAC Name: (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CCNC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1
• InChI: InChI=1S/C31H33F3N10O/c32-22-3-1-21(2-4-22)28-29(27-7-10-38-30(35)41-27)44(20-39-28)24-8-12-42(13-9-24)14-11-36-16-31(45,17-43-19-37-18-40-43)25-6-5-23(33)15-26(25)34/h1-7,10,15,18-20,24,36,45H,8-9,11-14,16-17H2,(H2,35,38,41)/t31-/m0/s1
• InChIKey: FMAPDMRPVFFONM-HKBQPEDESA-N
• XLogP: 3.41
• TPSA: 135.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 171811704) is (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CCNC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1.

What is the InChIKey of (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is FMAPDMRPVFFONM-HKBQPEDESA-N. The full InChI is InChI=1S/C31H33F3N10O/c32-22-3-1-21(2-4-22)28-29(27-7-10-38-30(35)41-27)44(20-39-28)24-8-12-42(13-9-24)14-11-36-16-31(45,17-43-19-37-18-40-43)25-6-5-23(33)15-26(25)34/h1-7,10,15,18-20,24,36,45H,8-9,11-14,16-17H2,(H2,35,38,41)/t31-/m0/s1.

What are the key properties of (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?

(2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 618.67 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 171811704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).