1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile

C20H16F2N6O — CID 68644724

IUPAC1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
SMILESC[C@@H](n1ncc2cc(C#N)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H16F2N6O/c1-13(28-19-5-2-14(8-23)6-15(19)9-25-28)20(29,10-27-12-24-11-26-27)17-4-3-16(21)7-18(17)22/h2-7,9,11-13,29H,10H2,1H3/t13-,20-/m1/s1
InChIKeyRYCMKMLYMDJRIR-ZUOKHONESA-N
MW394.39 g/mol
LogP2.93
Rot. Bonds5

About 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile (PubChem CID 68644724) has the molecular formula C20H16F2N6O and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile.

Molecular Properties

Compound Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
PubChem CID68644724
Molecular FormulaC20H16F2N6O
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile
SMILESC[C@@H](n1ncc2cc(C#N)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H16F2N6O/c1-13(28-19-5-2-14(8-23)6-15(19)9-25-28)20(29,10-27-12-24-11-26-27)17-4-3-16(21)7-18(17)22/h2-7,9,11-13,29H,10H2,1H3/t13-,20-/m1/s1
InChIKeyRYCMKMLYMDJRIR-ZUOKHONESA-N
XLogP2.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[2-ethylbutyl(2-methylpropyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644966
N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]-4-fluorobenzenesulfonamide
CID 68645024
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
CID 57206594
4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile
CID 91613888
(2R,3R)-3-[5-(cyclohexylmethylamino)indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644776
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-[5-[cyclohexylmethyl(2-methylpropyl)amino]indazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644505
4-bromo-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide
CID 68644794
(2R,3R)-2-(2,4-difluorophenyl)-3-[5-[(3,4-dimethylcyclohexyl)amino]indazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644663
2,5-dichloro-N-[1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]benzenesulfonamide
CID 68644913
4-[[(4-cyanophenyl)methyl-[2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazol-5-yl]amino]methyl]benzonitrile
CID 68644599
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-[2-(4-fluoro-3-methylphenyl)ethynyl]pyrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25020633

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile?
The IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile (CID 68644724) is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile.
What is the SMILES notation for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile?
The canonical SMILES for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile is C[C@@H](n1ncc2cc(C#N)ccc21)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile?
The InChIKey is RYCMKMLYMDJRIR-ZUOKHONESA-N. The full InChI is InChI=1S/C20H16F2N6O/c1-13(28-19-5-2-14(8-23)6-15(19)9-25-28)20(29,10-27-12-24-11-26-27)17-4-3-16(21)7-18(17)22/h2-7,9,11-13,29H,10H2,1H3/t13-,20-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile?
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile has a molecular weight of 394.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]indazole-5-carbonitrile is sourced from PubChem (CID 68644724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).