(2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C23H23F2N5O — CID 57317683

IUPAC(2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1cc(-c2ccc([C@@H](C)[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nc2)c(C)[nH]1
InChIInChI=1S/C23H23F2N5O/c1-14-8-19(16(3)29-14)17-4-7-22(27-10-17)15(2)23(31,11-30-13-26-12-28-30)20-6-5-18(24)9-21(20)25/h4-10,12-13,15,29,31H,11H2,1-3H3/t15-,23+/m1/s1
InChIKeyXEAZDZYCUPFVRE-CMJOXMDJSA-N
MW423.47 g/mol
LogP4.25
Rot. Bonds6

About (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 57317683) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID57317683
Molecular FormulaC23H23F2N5O
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1cc(-c2ccc([C@@H](C)[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nc2)c(C)[nH]1
InChIInChI=1S/C23H23F2N5O/c1-14-8-19(16(3)29-14)17-4-7-22(27-10-17)15(2)23(31,11-30-13-26-12-28-30)20-6-5-18(24)9-21(20)25/h4-10,12-13,15,29,31H,11H2,1-3H3/t15-,23+/m1/s1
InChIKeyXEAZDZYCUPFVRE-CMJOXMDJSA-N
XLogP4.25
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

4-[6-[(2R,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-pyridinyl]-2-methylbut-3-en-2-ol
CID 57127144
(2R)-2-(2,4-difluorophenyl)-3-(5-imidazol-1-yl-2-pyridinyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70311895
(2R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16760226
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(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
(2R,3R)-2-(2,4-difluorophenyl)-3-(methylsulfonimidoyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25046791
(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-6-methylpyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 102357495
2-(2,4-difluorophenyl)-3-pyridazin-3-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956543
(2R,3S)-2-(2,4-difluorophenyl)-3-(2H-tetrazol-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 70303173
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 57317683) is (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1cc(-c2ccc([C@@H](C)[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)nc2)c(C)[nH]1.
What is the InChIKey of (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is XEAZDZYCUPFVRE-CMJOXMDJSA-N. The full InChI is InChI=1S/C23H23F2N5O/c1-14-8-19(16(3)29-14)17-4-7-22(27-10-17)15(2)23(31,11-30-13-26-12-28-30)20-6-5-18(24)9-21(20)25/h4-10,12-13,15,29,31H,11H2,1-3H3/t15-,23+/m1/s1.
What are the key properties of (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 423.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,4-difluorophenyl)-3-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-2-pyridinyl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 57317683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).