3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine

C24H22F3N3O3S — CID 155571058

IUPAC3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine
SMILESC#Cc1cncc(SC(OC2COC2C)[C@H](Cn2cc(-c3cc(F)c(F)c(F)c3)cn2)OC)c1
InChIInChI=1S/C24H22F3N3O3S/c1-4-15-5-18(10-28-8-15)34-24(33-22-13-32-14(22)2)21(31-3)12-30-11-17(9-29-30)16-6-19(25)23(27)20(26)7-16/h1,5-11,14,21-22,24H,12-13H2,2-3H3/t14?,21-,22?,24?/m0/s1
InChIKeyUTWVTEZSFFMMFN-KGWZJEINSA-N
MW489.52 g/mol
LogP4.28
Rot. Bonds9

About 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine

3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine (PubChem CID 155571058) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine.

Molecular Properties

Compound Name3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine
PubChem CID155571058
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Name3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine
SMILESC#Cc1cncc(SC(OC2COC2C)[C@H](Cn2cc(-c3cc(F)c(F)c(F)c3)cn2)OC)c1
InChIInChI=1S/C24H22F3N3O3S/c1-4-15-5-18(10-28-8-15)34-24(33-22-13-32-14(22)2)21(31-3)12-30-11-17(9-29-30)16-6-19(25)23(27)20(26)7-16/h1,5-11,14,21-22,24H,12-13H2,2-3H3/t14?,21-,22?,24?/m0/s1
InChIKeyUTWVTEZSFFMMFN-KGWZJEINSA-N
XLogP4.28
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine?
The IUPAC name of 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine (CID 155571058) is 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine.
What is the SMILES notation for 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine?
The canonical SMILES for 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine is C#Cc1cncc(SC(OC2COC2C)[C@H](Cn2cc(-c3cc(F)c(F)c(F)c3)cn2)OC)c1.
What is the InChIKey of 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine?
The InChIKey is UTWVTEZSFFMMFN-KGWZJEINSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-4-15-5-18(10-28-8-15)34-24(33-22-13-32-14(22)2)21(31-3)12-30-11-17(9-29-30)16-6-19(25)23(27)20(26)7-16/h1,5-11,14,21-22,24H,12-13H2,2-3H3/t14?,21-,22?,24?/m0/s1.
What are the key properties of 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine?
3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine has a molecular weight of 489.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-5-[(2S)-2-methoxy-1-(2-methyloxetan-3-yl)oxy-3-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]propyl]sulfanylpyridine is sourced from PubChem (CID 155571058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).