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

C24H28F4N6O2S — CID 54755431

IUPACN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)C(F)(F)F)ccc21
InChIInChI=1S/C24H28F4N6O2S/c1-33-18-3-2-14(21(25)24(26,27)28)8-17(18)22(32-33)30-10-20(35)31-15-11-34(12-15)16-4-6-23(36,7-5-16)19-9-29-13-37-19/h2-3,8-9,13,15-16,21,36H,4-7,10-12H2,1H3,(H,30,32)(H,31,35)
InChIKeyWZBOWSZIWYNTJI-UHFFFAOYSA-N
MW540.59 g/mol
LogP3.65
Rot. Bonds7

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

N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide (PubChem CID 54755431) has the molecular formula C24H28F4N6O2S and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide
PubChem CID54755431
Molecular FormulaC24H28F4N6O2S
Molecular Weight540.59 g/mol
Exact Mass540.19
IUPAC NameN-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)C(F)(F)F)ccc21
InChIInChI=1S/C24H28F4N6O2S/c1-33-18-3-2-14(21(25)24(26,27)28)8-17(18)22(32-33)30-10-20(35)31-15-11-34(12-15)16-4-6-23(36,7-5-16)19-9-29-13-37-19/h2-3,8-9,13,15-16,21,36H,4-7,10-12H2,1H3,(H,30,32)(H,31,35)
InChIKeyWZBOWSZIWYNTJI-UHFFFAOYSA-N
XLogP3.65
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide (CID 54755431) is N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide is Cn1nc(NCC(=O)NC2CN(C3CCC(O)(c4cncs4)CC3)C2)c2cc(C(F)C(F)(F)F)ccc21.
What is the InChIKey of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide?
The InChIKey is WZBOWSZIWYNTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N6O2S/c1-33-18-3-2-14(21(25)24(26,27)28)8-17(18)22(32-33)30-10-20(35)31-15-11-34(12-15)16-4-6-23(36,7-5-16)19-9-29-13-37-19/h2-3,8-9,13,15-16,21,36H,4-7,10-12H2,1H3,(H,30,32)(H,31,35).
What are the key properties of N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide?
N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide has a molecular weight of 540.59 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(1,2,2,2-tetrafluoroethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54755431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).