2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol

C25H27F5N4O2 — CID 166525314

IUPAC2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
SMILESCN1CC(C)([C@](O)(c2ccc(C(F)(F)C(F)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1
InChIInChI=1S/C25H27F5N4O2/c1-21(2,35)20-10-19(32-33-20)15-9-18(12-31-11-15)23(36,22(3)13-34(4)14-22)16-5-7-17(8-6-16)24(26,27)25(28,29)30/h5-12,35-36H,13-14H2,1-4H3,(H,32,33)/t23-/m0/s1
InChIKeyJPISPTDRTBBWOW-QHCPKHFHSA-N
MW510.51 g/mol
LogP4.54
Rot. Bonds6

About 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol

2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol (PubChem CID 166525314) has the molecular formula C25H27F5N4O2 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
PubChem CID166525314
Molecular FormulaC25H27F5N4O2
Molecular Weight510.51 g/mol
Exact Mass510.21
IUPAC Name2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol
SMILESCN1CC(C)([C@](O)(c2ccc(C(F)(F)C(F)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1
InChIInChI=1S/C25H27F5N4O2/c1-21(2,35)20-10-19(32-33-20)15-9-18(12-31-11-15)23(36,22(3)13-34(4)14-22)16-5-7-17(8-6-16)24(26,27)25(28,29)30/h5-12,35-36H,13-14H2,1-4H3,(H,32,33)/t23-/m0/s1
InChIKeyJPISPTDRTBBWOW-QHCPKHFHSA-N
XLogP4.54
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The IUPAC name of 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol (CID 166525314) is 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol is CN1CC(C)([C@](O)(c2ccc(C(F)(F)C(F)(F)F)cc2)c2cncc(-c3cc(C(C)(C)O)[nH]n3)c2)C1.
What is the InChIKey of 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
The InChIKey is JPISPTDRTBBWOW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27F5N4O2/c1-21(2,35)20-10-19(32-33-20)15-9-18(12-31-11-15)23(36,22(3)13-34(4)14-22)16-5-7-17(8-6-16)24(26,27)25(28,29)30/h5-12,35-36H,13-14H2,1-4H3,(H,32,33)/t23-/m0/s1.
What are the key properties of 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol?
2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol has a molecular weight of 510.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-pyridinyl]-1H-pyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 166525314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).