(2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C19H16ClF2N5O — CID 11998648

IUPAC(2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ncc2cc(Cl)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16ClF2N5O/c1-12(27-18-5-2-14(20)6-13(18)8-24-27)19(28,9-26-11-23-10-25-26)16-4-3-15(21)7-17(16)22/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1
InChIKeyRKFRZZDSPBQCMU-CWTRNNRKSA-N
MW403.82 g/mol
LogP3.71
Rot. Bonds5

About (2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 11998648) has the molecular formula C19H16ClF2N5O and a molecular weight of 403.82 g/mol. Its IUPAC name is (2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID11998648
Molecular FormulaC19H16ClF2N5O
Molecular Weight403.82 g/mol
Exact Mass403.10
IUPAC Name(2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](n1ncc2cc(Cl)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H16ClF2N5O/c1-12(27-18-5-2-14(20)6-13(18)8-24-27)19(28,9-26-11-23-10-25-26)16-4-3-15(21)7-17(16)22/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1
InChIKeyRKFRZZDSPBQCMU-CWTRNNRKSA-N
XLogP3.71
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 11998648) is (2R,3R)-3-(5-chloroindazol-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-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](n1ncc2cc(Cl)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is RKFRZZDSPBQCMU-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H16ClF2N5O/c1-12(27-18-5-2-14(20)6-13(18)8-24-27)19(28,9-26-11-23-10-25-26)16-4-3-15(21)7-17(16)22/h2-8,10-12,28H,9H2,1H3/t12-,19-/m1/s1.
What are the key properties of (2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 403.82 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 11998648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).