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

C20H18ClF2N5O — CID 11998992

IUPAC(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1c2cc(Cl)ccc2nn1[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18ClF2N5O/c1-12-16-7-14(21)3-6-19(16)26-28(12)13(2)20(29,9-27-11-24-10-25-27)17-5-4-15(22)8-18(17)23/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1
InChIKeyWSVFGUWUWYXXOZ-ZUOKHONESA-N
MW417.85 g/mol
LogP4.02
Rot. Bonds5

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

(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 11998992) has the molecular formula C20H18ClF2N5O and a molecular weight of 417.85 g/mol. Its IUPAC name is (2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID11998992
Molecular FormulaC20H18ClF2N5O
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1c2cc(Cl)ccc2nn1[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H18ClF2N5O/c1-12-16-7-14(21)3-6-19(16)26-28(12)13(2)20(29,9-27-11-24-10-25-27)17-5-4-15(22)8-18(17)23/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1
InChIKeyWSVFGUWUWYXXOZ-ZUOKHONESA-N
XLogP4.02
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-3-(5-chloro-7-fluoro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644553
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644866
(2R,3R)-3-(5,7-dichloro-3-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644657
(2R,3R)-3-(5,7-dichloro-3-ethylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644644
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
(2R,3R)-3-(5,6-dichloro-3-ethylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644910
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-fluoro-6-methylindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644662
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoro-1,2,3-benzotriazin-4-one
CID 152591140
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859
(2R,3R)-3-(6-chloro-3-ethyl-7-methylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644403
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644681

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 11998992) is (2R,3R)-3-(5-chloro-3-methylindazol-2-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-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1c2cc(Cl)ccc2nn1[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is WSVFGUWUWYXXOZ-ZUOKHONESA-N. The full InChI is InChI=1S/C20H18ClF2N5O/c1-12-16-7-14(21)3-6-19(16)26-28(12)13(2)20(29,9-27-11-24-10-25-27)17-5-4-15(22)8-18(17)23/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1.
What are the key properties of (2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 417.85 g/mol, XLogP of 4.02, 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-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 11998992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).