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

C39H47F3N10O3 — CID 171811834

IUPAC(2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CCOCCOCN3CCC(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)CC2)n1
InChIInChI=1S/C39H47F3N10O3/c40-30-3-1-29(2-4-30)36-37(35-7-12-45-38(43)48-35)52(26-46-36)32-10-15-49(16-11-32)17-18-54-19-20-55-27-50-13-8-28(9-14-50)22-39(53,23-51-25-44-24-47-51)33-6-5-31(41)21-34(33)42/h1-7,12,21,24-26,28,32,53H,8-11,13-20,22-23,27H2,(H2,43,45,48)/t39-/m0/s1
InChIKeyJIEAOCLSIXRKPT-KDXMTYKHSA-N
MW760.87 g/mol
LogP4.92
Rot. Bonds16

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

(2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 171811834) has the molecular formula C39H47F3N10O3 and a molecular weight of 760.87 g/mol. Its IUPAC name is (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID171811834
Molecular FormulaC39H47F3N10O3
Molecular Weight760.87 g/mol
Exact Mass760.38
IUPAC Name(2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CCOCCOCN3CCC(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)CC2)n1
InChIInChI=1S/C39H47F3N10O3/c40-30-3-1-29(2-4-30)36-37(35-7-12-45-38(43)48-35)52(26-46-36)32-10-15-49(16-11-32)17-18-54-19-20-55-27-50-13-8-28(9-14-50)22-39(53,23-51-25-44-24-47-51)33-6-5-31(41)21-34(33)42/h1-7,12,21,24-26,28,32,53H,8-11,13-20,22-23,27H2,(H2,43,45,48)/t39-/m0/s1
InChIKeyJIEAOCLSIXRKPT-KDXMTYKHSA-N
XLogP4.92
TPSA145.50 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 171811834) is (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(CCOCCOCN3CCC(C[C@](O)(Cn4cncn4)c4ccc(F)cc4F)CC3)CC2)n1.
What is the InChIKey of (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is JIEAOCLSIXRKPT-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H47F3N10O3/c40-30-3-1-29(2-4-30)36-37(35-7-12-45-38(43)48-35)52(26-46-36)32-10-15-49(16-11-32)17-18-54-19-20-55-27-50-13-8-28(9-14-50)22-39(53,23-51-25-44-24-47-51)33-6-5-31(41)21-34(33)42/h1-7,12,21,24-26,28,32,53H,8-11,13-20,22-23,27H2,(H2,43,45,48)/t39-/m0/s1.
What are the key properties of (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol?
(2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 760.87 g/mol, XLogP of 4.92, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[2-[2-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]ethoxy]ethoxymethyl]piperidin-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 171811834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).