(2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

C18H18F2N4O2 — CID 67676068

IUPAC(2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCOc1ccc([C@@H](C)[C@@](O)(Cc2ncn[nH]2)c2ccc(F)cc2F)cn1
InChIInChI=1S/C18H18F2N4O2/c1-11(12-3-6-17(26-2)21-9-12)18(25,8-16-22-10-23-24-16)14-5-4-13(19)7-15(14)20/h3-7,9-11,25H,8H2,1-2H3,(H,22,23,24)/t11-,18+/m1/s1
InChIKeyKWDYUURPODNEHI-ZMZPIMSZSA-N
MW360.36 g/mol
LogP2.72
Rot. Bonds6

About (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

(2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (PubChem CID 67676068) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.

Molecular Properties

Compound Name(2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
PubChem CID67676068
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCOc1ccc([C@@H](C)[C@@](O)(Cc2ncn[nH]2)c2ccc(F)cc2F)cn1
InChIInChI=1S/C18H18F2N4O2/c1-11(12-3-6-17(26-2)21-9-12)18(25,8-16-22-10-23-24-16)14-5-4-13(19)7-15(14)20/h3-7,9-11,25H,8H2,1-2H3,(H,22,23,24)/t11-,18+/m1/s1
InChIKeyKWDYUURPODNEHI-ZMZPIMSZSA-N
XLogP2.72
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)-4-methoxy-3-(1H-1,2,4-triazol-3-yl)pyridine
CID 1475636
3-[5-[[1-[(2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-3-yl]pyridine
CID 134804177
3-[5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine
CID 20285802
US10308636, Example 109
CID 118030525
2-(2,4-Difluorophenyl)-1-[4-[6-(ethylamino)-3-pyridyl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 44449342
2-(2,4-Difluorophenyl)-1-[4-[6-(heptylamino)-3-pyridyl]phenoxy]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 44449343
1-[4-(6-Amino-3-pyridyl)phenoxy]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 44449402
(2R,3R)-2-(2,4-difluorophenyl)-1-(1$l^{5},2,4-triazacyclopenta-2,5-dien-1-yl)-3-[8-(4-methoxy-3-pyridyl)-1$l^{5},4,7,9-tetrazabicyclo[4.3.0]nona-1(6),8-dien-4-yl]butan-2-ol
CID 86580019
[3-[(6-methoxy-3-pyridinyl)amino]-1H-1,2,4-triazol-5-yl]-[3-(trifluoromethyl)phenyl]methanol
CID 134806038
2-[5-(2-fluoro-5-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 15957196
3-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
CID 15957235
2-[5-(2-fluoro-5-methoxy-phenyl)-1H-1,2,4-triazol-3-yl]-3-methyl-pyridine
CID 15957264

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The IUPAC name of (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (CID 67676068) is (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.
What is the SMILES notation for (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The canonical SMILES for (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is COc1ccc([C@@H](C)[C@@](O)(Cc2ncn[nH]2)c2ccc(F)cc2F)cn1.
What is the InChIKey of (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The InChIKey is KWDYUURPODNEHI-ZMZPIMSZSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-11(12-3-6-17(26-2)21-9-12)18(25,8-16-22-10-23-24-16)14-5-4-13(19)7-15(14)20/h3-7,9-11,25H,8H2,1-2H3,(H,22,23,24)/t11-,18+/m1/s1.
What are the key properties of (2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
(2S,3R)-2-(2,4-difluorophenyl)-3-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol has a molecular weight of 360.36 g/mol, XLogP of 2.72, 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-(6-methoxy-3-pyridinyl)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is sourced from PubChem (CID 67676068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).