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

C20H18F3N5O — CID 11998761

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(F)cc12
InChIInChI=1S/C20H18F3N5O/c1-12-16-7-14(21)4-6-19(16)28(26-12)13(2)20(29,9-27-11-24-10-25-27)17-5-3-15(22)8-18(17)23/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1
InChIKeyNLOFQYGYPLOWDN-ZUOKHONESA-N
MW401.39 g/mol
LogP3.50
Rot. Bonds5

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

(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 11998761) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID11998761
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(F)cc12
InChIInChI=1S/C20H18F3N5O/c1-12-16-7-14(21)4-6-19(16)28(26-12)13(2)20(29,9-27-11-24-10-25-27)17-5-3-15(22)8-18(17)23/h3-8,10-11,13,29H,9H2,1-2H3/t13-,20-/m1/s1
InChIKeyNLOFQYGYPLOWDN-ZUOKHONESA-N
XLogP3.50
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 11998761) is (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc(F)cc12.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is NLOFQYGYPLOWDN-ZUOKHONESA-N. The full InChI is InChI=1S/C20H18F3N5O/c1-12-16-7-14(21)4-6-19(16)28(26-12)13(2)20(29,9-27-11-24-10-25-27)17-5-3-15(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)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 401.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 11998761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).