5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C23H20Cl2F3N7O5S — CID 174226757

IUPAC5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1cc(C(N)=O)nn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C23H20Cl2F3N7O5S/c1-39-20-17(34-6-12(31-33-34)22-30-16(25)8-41-22)18(37)15(7-36)40-19(20)14-5-11(21(29)38)32-35(14)13-4-9(24)2-3-10(13)23(26,27)28/h2-6,8,15,17-20,36-37H,7H2,1H3,(H2,29,38)/t15-,17+,18+,19+,20-/m1/s1
InChIKeyZGWKZBBQTRCUHY-QDGKJQRMSA-N
MW634.42 g/mol
LogP3.06
Rot. Bonds7

About 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 174226757) has the molecular formula C23H20Cl2F3N7O5S and a molecular weight of 634.42 g/mol. Its IUPAC name is 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID174226757
Molecular FormulaC23H20Cl2F3N7O5S
Molecular Weight634.42 g/mol
Exact Mass633.06
IUPAC Name5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1cc(C(N)=O)nn1-c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C23H20Cl2F3N7O5S/c1-39-20-17(34-6-12(31-33-34)22-30-16(25)8-41-22)18(37)15(7-36)40-19(20)14-5-11(21(29)38)32-35(14)13-4-9(24)2-3-10(13)23(26,27)28/h2-6,8,15,17-20,36-37H,7H2,1H3,(H2,29,38)/t15-,17+,18+,19+,20-/m1/s1
InChIKeyZGWKZBBQTRCUHY-QDGKJQRMSA-N
XLogP3.06
TPSA163.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.42
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 174226757) is 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CO[C@@H]1[C@@H](n2cc(-c3nc(Cl)cs3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1cc(C(N)=O)nn1-c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is ZGWKZBBQTRCUHY-QDGKJQRMSA-N. The full InChI is InChI=1S/C23H20Cl2F3N7O5S/c1-39-20-17(34-6-12(31-33-34)22-30-16(25)8-41-22)18(37)15(7-36)40-19(20)14-5-11(21(29)38)32-35(14)13-4-9(24)2-3-10(13)23(26,27)28/h2-6,8,15,17-20,36-37H,7H2,1H3,(H2,29,38)/t15-,17+,18+,19+,20-/m1/s1.
What are the key properties of 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 634.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,4S,5R,6R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]-1-[5-chloro-2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 174226757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).