(2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C25H23ClF3N5O — CID 178109971

IUPAC(2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES[2H]C([2H])([2H])N(Cc1ccc(-c2ccc(Cl)cc2F)nc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H23ClF3N5O/c1-16(25(35,13-34-15-30-14-32-34)21-7-5-19(27)10-23(21)29)33(2)12-17-3-8-24(31-11-17)20-6-4-18(26)9-22(20)28/h3-11,14-16,35H,12-13H2,1-2H3/t16-,25-/m1/s1/i2D3
InChIKeyYMNJETKDFVEQHO-AWDXDSKHSA-N
MW504.96 g/mol
LogP4.82
Rot. Bonds9

About (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 178109971) has the molecular formula C25H23ClF3N5O and a molecular weight of 504.96 g/mol. Its IUPAC name is (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID178109971
Molecular FormulaC25H23ClF3N5O
Molecular Weight504.96 g/mol
Exact Mass504.17
IUPAC Name(2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILES[2H]C([2H])([2H])N(Cc1ccc(-c2ccc(Cl)cc2F)nc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H23ClF3N5O/c1-16(25(35,13-34-15-30-14-32-34)21-7-5-19(27)10-23(21)29)33(2)12-17-3-8-24(31-11-17)20-6-4-18(26)9-22(20)28/h3-11,14-16,35H,12-13H2,1-2H3/t16-,25-/m1/s1/i2D3
InChIKeyYMNJETKDFVEQHO-AWDXDSKHSA-N
XLogP4.82
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(2R,3R)-3-[[4-(4-chlorophenyl)phenyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 178109985
(2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11793368
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;methane
CID 164966087
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;hydrochloride
CID 66546618
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(2R,3R)-3-[benzyl(2-hydroxyethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67618094
(2R,3S)-2-(2,4-difluorophenyl)-5-(5-fluoropyrimidin-4-yl)-3-methyl-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 141466780
(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358382

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 178109971) is (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is [2H]C([2H])([2H])N(Cc1ccc(-c2ccc(Cl)cc2F)nc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is YMNJETKDFVEQHO-AWDXDSKHSA-N. The full InChI is InChI=1S/C25H23ClF3N5O/c1-16(25(35,13-34-15-30-14-32-34)21-7-5-19(27)10-23(21)29)33(2)12-17-3-8-24(31-11-17)20-6-4-18(26)9-22(20)28/h3-11,14-16,35H,12-13H2,1-2H3/t16-,25-/m1/s1/i2D3.
What are the key properties of (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 504.96 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl-(trideuteriomethyl)amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 178109971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).