(2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol

C23H22ClF3N6O4S — CID 174226754

IUPAC(2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3nccs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1cc(C)nn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N6O4S/c1-11-7-16(33(30-11)15-8-12(24)3-4-13(15)23(25,26)27)20-21(36-2)18(19(35)17(10-34)37-20)32-9-14(29-31-32)22-28-5-6-38-22/h3-9,17-21,34-35H,10H2,1-2H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyMLNMQHFMBFLLJN-NXNFSMPISA-N
MW570.98 g/mol
LogP3.62
Rot. Bonds6

About (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol (PubChem CID 174226754) has the molecular formula C23H22ClF3N6O4S and a molecular weight of 570.98 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
PubChem CID174226754
Molecular FormulaC23H22ClF3N6O4S
Molecular Weight570.98 g/mol
Exact Mass570.11
IUPAC Name(2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3nccs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1cc(C)nn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C23H22ClF3N6O4S/c1-11-7-16(33(30-11)15-8-12(24)3-4-13(15)23(25,26)27)20-21(36-2)18(19(35)17(10-34)37-20)32-9-14(29-31-32)22-28-5-6-38-22/h3-9,17-21,34-35H,10H2,1-2H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyMLNMQHFMBFLLJN-NXNFSMPISA-N
XLogP3.62
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol (CID 174226754) is (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3nccs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1cc(C)nn1-c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?
The InChIKey is MLNMQHFMBFLLJN-NXNFSMPISA-N. The full InChI is InChI=1S/C23H22ClF3N6O4S/c1-11-7-16(33(30-11)15-8-12(24)3-4-13(15)23(25,26)27)20-21(36-2)18(19(35)17(10-34)37-20)32-9-14(29-31-32)22-28-5-6-38-22/h3-9,17-21,34-35H,10H2,1-2H3/t17-,18+,19+,20+,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol has a molecular weight of 570.98 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-(hydroxymethyl)-5-methoxy-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 174226754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).