(2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C26H32F2N6O2 — CID 68601530

IUPAC(2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCN(c2cccc(OC3CCCC3)n2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H32F2N6O2/c1-19(26(35,16-34-18-29-17-30-34)22-10-9-20(27)15-23(22)28)32-11-13-33(14-12-32)24-7-4-8-25(31-24)36-21-5-2-3-6-21/h4,7-10,15,17-19,21,35H,2-3,5-6,11-14,16H2,1H3/t19-,26-/m1/s1
InChIKeyOEDTYULDHDHAQS-NIYFSFCBSA-N
MW498.58 g/mol
LogP3.37
Rot. Bonds8

About (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 68601530) has the molecular formula C26H32F2N6O2 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID68601530
Molecular FormulaC26H32F2N6O2
Molecular Weight498.58 g/mol
Exact Mass498.26
IUPAC Name(2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCN(c2cccc(OC3CCCC3)n2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H32F2N6O2/c1-19(26(35,16-34-18-29-17-30-34)22-10-9-20(27)15-23(22)28)32-11-13-33(14-12-32)24-7-4-8-25(31-24)36-21-5-2-3-6-21/h4,7-10,15,17-19,21,35H,2-3,5-6,11-14,16H2,1H3/t19-,26-/m1/s1
InChIKeyOEDTYULDHDHAQS-NIYFSFCBSA-N
XLogP3.37
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 68601530) is (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCN(c2cccc(OC3CCCC3)n2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is OEDTYULDHDHAQS-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H32F2N6O2/c1-19(26(35,16-34-18-29-17-30-34)22-10-9-20(27)15-23(22)28)32-11-13-33(14-12-32)24-7-4-8-25(31-24)36-21-5-2-3-6-21/h4,7-10,15,17-19,21,35H,2-3,5-6,11-14,16H2,1H3/t19-,26-/m1/s1.
What are the key properties of (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 498.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[4-(6-cyclopentyloxy-2-pyridinyl)piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 68601530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).