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

C24H29F3N6O2S — CID 54755434

IUPAC2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H29F3N6O2S/c1-2-33-19-4-3-15(24(25,26)27)9-18(19)22(31-33)29-11-21(34)30-16-12-32(13-16)17-5-7-23(35,8-6-17)20-10-28-14-36-20/h3-4,9-10,14,16-17,35H,2,5-8,11-13H2,1H3,(H,29,31)(H,30,34)
InChIKeyOBCDITJMHOHIBR-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.57
Rot. Bonds7

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

2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide (PubChem CID 54755434) has the molecular formula C24H29F3N6O2S and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[[1-ethyl-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-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
PubChem CID54755434
Molecular FormulaC24H29F3N6O2S
Molecular Weight522.60 g/mol
Exact Mass522.20
IUPAC Name2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide
SMILESCCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C24H29F3N6O2S/c1-2-33-19-4-3-15(24(25,26)27)9-18(19)22(31-33)29-11-21(34)30-16-12-32(13-16)17-5-7-23(35,8-6-17)20-10-28-14-36-20/h3-4,9-10,14,16-17,35H,2,5-8,11-13H2,1H3,(H,29,31)(H,30,34)
InChIKeyOBCDITJMHOHIBR-UHFFFAOYSA-N
XLogP3.57
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-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-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide (CID 54755434) is 2-[[1-ethyl-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-ethyl-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-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide is CCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
The InChIKey is OBCDITJMHOHIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2S/c1-2-33-19-4-3-15(24(25,26)27)9-18(19)22(31-33)29-11-21(34)30-16-12-32(13-16)17-5-7-23(35,8-6-17)20-10-28-14-36-20/h3-4,9-10,14,16-17,35H,2,5-8,11-13H2,1H3,(H,29,31)(H,30,34).
What are the key properties of 2-[[1-ethyl-5-(trifluoromethyl)indazol-3-yl]amino]-N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]acetamide?
2-[[1-ethyl-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 522.60 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-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 54755434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).