(2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H19ClF2N6O — CID 66999772

IUPAC(2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1cc(C=Cc2ccc(Cl)cn2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19ClF2N6O/c1-15(31-11-16(9-28-31)2-5-19-6-3-17(23)10-27-19)22(32,12-30-14-26-13-29-30)20-7-4-18(24)8-21(20)25/h2-11,13-15,32H,12H2,1H3/t15-,22-/m1/s1
InChIKeyDEBORVMHSUZHKY-IVZQSRNASA-N
MW456.88 g/mol
LogP4.12
Rot. Bonds7

About (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 66999772) has the molecular formula C22H19ClF2N6O and a molecular weight of 456.88 g/mol. Its IUPAC name is (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID66999772
Molecular FormulaC22H19ClF2N6O
Molecular Weight456.88 g/mol
Exact Mass456.13
IUPAC Name(2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1cc(C=Cc2ccc(Cl)cn2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H19ClF2N6O/c1-15(31-11-16(9-28-31)2-5-19-6-3-17(23)10-27-19)22(32,12-30-14-26-13-29-30)20-7-4-18(24)8-21(20)25/h2-11,13-15,32H,12H2,1H3/t15-,22-/m1/s1
InChIKeyDEBORVMHSUZHKY-IVZQSRNASA-N
XLogP4.12
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-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-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 66999772) is (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-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-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1cc(C=Cc2ccc(Cl)cn2)cn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DEBORVMHSUZHKY-IVZQSRNASA-N. The full InChI is InChI=1S/C22H19ClF2N6O/c1-15(31-11-16(9-28-31)2-5-19-6-3-17(23)10-27-19)22(32,12-30-14-26-13-29-30)20-7-4-18(24)8-21(20)25/h2-11,13-15,32H,12H2,1H3/t15-,22-/m1/s1.
What are the key properties of (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 456.88 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[4-[2-(5-chloro-2-pyridinyl)ethenyl]pyrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 66999772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).