N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

C21H28F3N5O2 — CID 54754722

IUPACN-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(CO)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H28F3N5O2/c1-28-18-7-4-14(21(22,23)24)8-17(18)20(27-28)25-9-19(31)26-15-10-29(11-15)16-5-2-13(12-30)3-6-16/h4,7-8,13,15-16,30H,2-3,5-6,9-12H2,1H3,(H,25,27)(H,26,31)
InChIKeyLDEUNNVWDAAUOC-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.36
Rot. Bonds6

About N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 54754722) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID54754722
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC NameN-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(CO)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H28F3N5O2/c1-28-18-7-4-14(21(22,23)24)8-17(18)20(27-28)25-9-19(31)26-15-10-29(11-15)16-5-2-13(12-30)3-6-16/h4,7-8,13,15-16,30H,2-3,5-6,9-12H2,1H3,(H,25,27)(H,26,31)
InChIKeyLDEUNNVWDAAUOC-UHFFFAOYSA-N
XLogP2.36
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 54754722) is N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is Cn1nc(NCC(=O)NC2CN(C3CCC(CO)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is LDEUNNVWDAAUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-28-18-7-4-14(21(22,23)24)8-17(18)20(27-28)25-9-19(31)26-15-10-29(11-15)16-5-2-13(12-30)3-6-16/h4,7-8,13,15-16,30H,2-3,5-6,9-12H2,1H3,(H,25,27)(H,26,31).
What are the key properties of N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 439.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(hydroxymethyl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 54754722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).