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

C24H29F3N6O3S — CID 54755680

IUPAC2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESO=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3cncs3)CC2)C1
InChIInChI=1S/C24H29F3N6O3S/c25-24(26,27)15-1-2-19-18(9-15)22(31-33(19)7-8-34)29-11-21(35)30-16-12-32(13-16)17-3-5-23(36,6-4-17)20-10-28-14-37-20/h1-2,9-10,14,16-17,34,36H,3-8,11-13H2,(H,29,31)(H,30,35)
InChIKeyQAMKEYJDAWACDJ-UHFFFAOYSA-N
MW538.60 g/mol
LogP2.55
Rot. Bonds8

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

2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 54755680) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
PubChem CID54755680
Molecular FormulaC24H29F3N6O3S
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC Name2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESO=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3cncs3)CC2)C1
InChIInChI=1S/C24H29F3N6O3S/c25-24(26,27)15-1-2-19-18(9-15)22(31-33(19)7-8-34)29-11-21(35)30-16-12-32(13-16)17-3-5-23(36,6-4-17)20-10-28-14-37-20/h1-2,9-10,14,16-17,34,36H,3-8,11-13H2,(H,29,31)(H,30,35)
InChIKeyQAMKEYJDAWACDJ-UHFFFAOYSA-N
XLogP2.55
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide (CID 54755680) is 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-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-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide is O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(O)(c3cncs3)CC2)C1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is QAMKEYJDAWACDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c25-24(26,27)15-1-2-19-18(9-15)22(31-33(19)7-8-34)29-11-21(35)30-16-12-32(13-16)17-3-5-23(36,6-4-17)20-10-28-14-37-20/h1-2,9-10,14,16-17,34,36H,3-8,11-13H2,(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-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
2-[[1-(2-hydroxyethyl)-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide has a molecular weight of 538.60 g/mol, XLogP of 2.55, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 54755680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).