2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide

C27H31F3N6O2 — CID 54755079

IUPAC2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cc1
InChIInChI=1S/C27H31F3N6O2/c28-27(29,30)19-7-10-23-22(12-19)26(35-34-23)32-13-25(38)33-20-14-36(15-20)21-8-5-18(6-9-21)17-3-1-16(2-4-17)11-24(31)37/h1-4,7,10,12,18,20-21H,5-6,8-9,11,13-15H2,(H2,31,37)(H,33,38)(H2,32,34,35)
InChIKeyLJAWGNFSXAWFQQ-UHFFFAOYSA-N
MW528.58 g/mol
LogP3.55
Rot. Bonds8

About 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide

2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide (PubChem CID 54755079) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide
PubChem CID54755079
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide
SMILESNC(=O)Cc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cc1
InChIInChI=1S/C27H31F3N6O2/c28-27(29,30)19-7-10-23-22(12-19)26(35-34-23)32-13-25(38)33-20-14-36(15-20)21-8-5-18(6-9-21)17-3-1-16(2-4-17)11-24(31)37/h1-4,7,10,12,18,20-21H,5-6,8-9,11,13-15H2,(H2,31,37)(H,33,38)(H2,32,34,35)
InChIKeyLJAWGNFSXAWFQQ-UHFFFAOYSA-N
XLogP3.55
TPSA116.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide?
The IUPAC name of 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide (CID 54755079) is 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide.
What is the SMILES notation for 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide?
The canonical SMILES for 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide is NC(=O)Cc1ccc(C2CCC(N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cc1.
What is the InChIKey of 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide?
The InChIKey is LJAWGNFSXAWFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c28-27(29,30)19-7-10-23-22(12-19)26(35-34-23)32-13-25(38)33-20-14-36(15-20)21-8-5-18(6-9-21)17-3-1-16(2-4-17)11-24(31)37/h1-4,7,10,12,18,20-21H,5-6,8-9,11,13-15H2,(H2,31,37)(H,33,38)(H2,32,34,35).
What are the key properties of 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide?
2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide has a molecular weight of 528.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[[2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]phenyl]acetamide is sourced from PubChem (CID 54755079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).