(2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

C22H19BrClF3N6O4S — CID 174226751

IUPAC(2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ccnn1-c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C22H19BrClF3N6O4S/c1-36-20-17(32-7-12(30-31-32)21-29-16(24)9-38-21)18(35)15(8-34)37-19(20)13-4-5-28-33(13)14-6-10(23)2-3-11(14)22(25,26)27/h2-7,9,15,17-20,34-35H,8H2,1H3/t15-,17+,18+,19+,20-/m1/s1
InChIKeyYUNDETLZJRVBQQ-QDGKJQRMSA-N
MW635.85 g/mol
LogP4.07
Rot. Bonds6

About (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol

(2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (PubChem CID 174226751) has the molecular formula C22H19BrClF3N6O4S and a molecular weight of 635.85 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
PubChem CID174226751
Molecular FormulaC22H19BrClF3N6O4S
Molecular Weight635.85 g/mol
Exact Mass634.00
IUPAC Name(2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ccnn1-c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C22H19BrClF3N6O4S/c1-36-20-17(32-7-12(30-31-32)21-29-16(24)9-38-21)18(35)15(8-34)37-19(20)13-4-5-28-33(13)14-6-10(23)2-3-11(14)22(25,26)27/h2-7,9,15,17-20,34-35H,8H2,1H3/t15-,17+,18+,19+,20-/m1/s1
InChIKeyYUNDETLZJRVBQQ-QDGKJQRMSA-N
XLogP4.07
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-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-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol (CID 174226751) is (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1ccnn1-c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
The InChIKey is YUNDETLZJRVBQQ-QDGKJQRMSA-N. The full InChI is InChI=1S/C22H19BrClF3N6O4S/c1-36-20-17(32-7-12(30-31-32)21-29-16(24)9-38-21)18(35)15(8-34)37-19(20)13-4-5-28-33(13)14-6-10(23)2-3-11(14)22(25,26)27/h2-7,9,15,17-20,34-35H,8H2,1H3/t15-,17+,18+,19+,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol?
(2R,3R,4S,5R,6S)-6-[2-[5-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol has a molecular weight of 635.85 g/mol, XLogP of 4.07, 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-bromo-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 174226751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).