(1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H28F4N4O6 — CID 118796780

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(OCC3CCCO3)cc12
InChIInChI=1S/C29H28F4N4O6/c1-15(38)27-19-12-17(42-14-18-4-3-9-41-18)7-8-21(19)36(35-27)13-25(39)37-22-10-16(22)11-23(37)28(40)34-20-5-2-6-24(26(20)30)43-29(31,32)33/h2,5-8,12,16,18,22-23H,3-4,9-11,13-14H2,1H3,(H,34,40)/t16-,18?,22-,23+/m1/s1
InChIKeyPNOSDGFOWUNNAC-NQGDMDSPSA-N
MW604.56 g/mol
LogP4.46
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118796780) has the molecular formula C29H28F4N4O6 and a molecular weight of 604.56 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118796780
Molecular FormulaC29H28F4N4O6
Molecular Weight604.56 g/mol
Exact Mass604.19
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(OCC3CCCO3)cc12
InChIInChI=1S/C29H28F4N4O6/c1-15(38)27-19-12-17(42-14-18-4-3-9-41-18)7-8-21(19)36(35-27)13-25(39)37-22-10-16(22)11-23(37)28(40)34-20-5-2-6-24(26(20)30)43-29(31,32)33/h2,5-8,12,16,18,22-23H,3-4,9-11,13-14H2,1H3,(H,34,40)/t16-,18?,22-,23+/m1/s1
InChIKeyPNOSDGFOWUNNAC-NQGDMDSPSA-N
XLogP4.46
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

1-{2-[(1R,3S,5S)-3-(2-Fluoro-3-trifluoromethoxy-phenylcarbamoyl)-5-hydroxymethyl-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indazole-3-carboxylic acid amide
CID 68283728
1-{2-[(1R,3S,5R)-3-(2-Fluoro-3-trifluoromethoxy-phenylcarbamoyl)-2-aza-bicyclo[3.1.0]hex-2-yl]-2-oxo-ethyl}-1H-indazole-3-carboxylic acid amide
CID 68283829
(1R,3S,5R)-2-[2-[3-acetyl-5-(1-cyanoethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 68284547
(1R,3S,5R)-2-{2-[3-Acetyl-5-(2-methoxy-ethoxy)-indazol-1-yl]-acetyl}-2-aza-bicyclo[3.1.0]hexane-3-carboxylic acid (2-fluoro-3-trifluoromethoxy-phenyl)-amide
CID 68284846
(1R,3S,5R)-2-[2-(3-acetyl-5,6-dimethoxyindazol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 71009297
3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
CID 71009499
1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009660
methyl 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylate
CID 71009684
1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009701
1-[2-[(1R,3S,5R)-3-[[3-(difluoromethoxy)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009707
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71042477
(1R,3S,5R)-2-[2-[3-acetyl-5-[(1,5-dimethylpyrazol-3-yl)methoxy]indazol-1-yl]acetyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72710232

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 118796780) is (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(OCC3CCCO3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is PNOSDGFOWUNNAC-NQGDMDSPSA-N. The full InChI is InChI=1S/C29H28F4N4O6/c1-15(38)27-19-12-17(42-14-18-4-3-9-41-18)7-8-21(19)36(35-27)13-25(39)37-22-10-16(22)11-23(37)28(40)34-20-5-2-6-24(26(20)30)43-29(31,32)33/h2,5-8,12,16,18,22-23H,3-4,9-11,13-14H2,1H3,(H,34,40)/t16-,18?,22-,23+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 604.56 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(oxolan-2-ylmethoxy)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118796780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).