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

C31H37F3N6O4 — CID 56661444

IUPAC3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide
SMILESCC(C)(C)NC(=O)n1nc(NCC(=O)NC2CN(C3CCC(c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C31H37F3N6O4/c1-30(2,3)37-29(42)40-24-10-7-20(31(32,33)34)13-23(24)28(38-40)35-14-27(41)36-21-15-39(16-21)22-8-4-18(5-9-22)19-6-11-25-26(12-19)44-17-43-25/h6-7,10-13,18,21-22H,4-5,8-9,14-17H2,1-3H3,(H,35,38)(H,36,41)(H,37,42)
InChIKeyHYZGGNZNVAYPFO-UHFFFAOYSA-N
MW614.67 g/mol
LogP5.08
Rot. Bonds6

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

3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide (PubChem CID 56661444) has the molecular formula C31H37F3N6O4 and a molecular weight of 614.67 g/mol. Its IUPAC name is 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide.

Molecular Properties

Compound Name3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide
PubChem CID56661444
Molecular FormulaC31H37F3N6O4
Molecular Weight614.67 g/mol
Exact Mass614.28
IUPAC Name3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide
SMILESCC(C)(C)NC(=O)n1nc(NCC(=O)NC2CN(C3CCC(c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C31H37F3N6O4/c1-30(2,3)37-29(42)40-24-10-7-20(31(32,33)34)13-23(24)28(38-40)35-14-27(41)36-21-15-39(16-21)22-8-4-18(5-9-22)19-6-11-25-26(12-19)44-17-43-25/h6-7,10-13,18,21-22H,4-5,8-9,14-17H2,1-3H3,(H,35,38)(H,36,41)(H,37,42)
InChIKeyHYZGGNZNVAYPFO-UHFFFAOYSA-N
XLogP5.08
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide with MolForge

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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]-N-tert-butyl-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]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide (CID 56661444) is 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-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]-N-tert-butyl-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]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide is CC(C)(C)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]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide?
The InChIKey is HYZGGNZNVAYPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O4/c1-30(2,3)37-29(42)40-24-10-7-20(31(32,33)34)13-23(24)28(38-40)35-14-27(41)36-21-15-39(16-21)22-8-4-18(5-9-22)19-6-11-25-26(12-19)44-17-43-25/h6-7,10-13,18,21-22H,4-5,8-9,14-17H2,1-3H3,(H,35,38)(H,36,41)(H,37,42).
What are the key properties of 3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide?
3-[[2-[[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]amino]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide has a molecular weight of 614.67 g/mol, XLogP of 5.08, 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]-N-tert-butyl-5-(trifluoromethyl)indazole-1-carboxamide is sourced from PubChem (CID 56661444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).