3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide

C27H29F3N6O4 — CID 56668309

About 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide

3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide (PubChem CID 56668309) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
• PubChem CID: 56668309
• Molecular Formula: C27H29F3N6O4
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.22
• IUPAC Name: 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide
• SMILES: NC(=O)n1nc(NCC(=O)NC2CN(C3CCC(c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C27H29F3N6O4/c28-27(29,30)17-4-7-21-20(10-17)25(34-36(21)26(31)38)32-11-24(37)33-18-12-35(13-18)19-5-1-15(2-6-19)16-3-8-22-23(9-16)40-14-39-22/h3-4,7-10,15,18-19H,1-2,5-6,11-14H2,(H2,31,38)(H,32,34)(H,33,37)
• InChIKey: DFOPMFXQYWVKQK-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?

The IUPAC name of 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide (CID 56668309) is 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide.

What is the SMILES notation for 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?

The canonical SMILES for 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide is NC(=O)n1nc(NCC(=O)NC2CN(C3CCC(c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?

The InChIKey is DFOPMFXQYWVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c28-27(29,30)17-4-7-21-20(10-17)25(34-36(21)26(31)38)32-11-24(37)33-18-12-35(13-18)19-5-1-15(2-6-19)16-3-8-22-23(9-16)40-14-39-22/h3-4,7-10,15,18-19H,1-2,5-6,11-14H2,(H2,31,38)(H,32,34)(H,33,37).

What are the key properties of 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide?

3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-5-(trifluoromethyl)indazole-1-carboxamide is sourced from PubChem (CID 56668309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).