2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide

C24H29F3N6O2S — CID 56659196

IUPAC2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESO=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3nccs3)CC2)C1
InChIInChI=1S/C24H29F3N6O2S/c25-24(26,27)16-3-6-20-19(11-16)22(31-33(20)8-9-34)29-12-21(35)30-17-13-32(14-17)18-4-1-15(2-5-18)23-28-7-10-36-23/h3,6-7,10-11,15,17-18,34H,1-2,4-5,8-9,12-14H2,(H,29,31)(H,30,35)
InChIKeyUZVFZTWEBLXYKJ-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.44
Rot. Bonds8

About 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide

2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 56659196) has the molecular formula C24H29F3N6O2S and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide
PubChem CID56659196
Molecular FormulaC24H29F3N6O2S
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESO=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3nccs3)CC2)C1
InChIInChI=1S/C24H29F3N6O2S/c25-24(26,27)16-3-6-20-19(11-16)22(31-33(20)8-9-34)29-12-21(35)30-17-13-32(14-17)18-4-1-15(2-5-18)23-28-7-10-36-23/h3,6-7,10-11,15,17-18,34H,1-2,4-5,8-9,12-14H2,(H,29,31)(H,30,35)
InChIKeyUZVFZTWEBLXYKJ-UHFFFAOYSA-N
XLogP3.44
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide (CID 56659196) is 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide is O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3nccs3)CC2)C1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is UZVFZTWEBLXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2S/c25-24(26,27)16-3-6-20-19(11-16)22(31-33(20)8-9-34)29-12-21(35)30-17-13-32(14-17)18-4-1-15(2-5-18)23-28-7-10-36-23/h3,6-7,10-11,15,17-18,34H,1-2,4-5,8-9,12-14H2,(H,29,31)(H,30,35).
What are the key properties of 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide?
2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 522.60 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-(1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 56659196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).