(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C23H19F4N5O4 — CID 71009508

IUPAC(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc21
InChIInChI=1S/C23H19F4N5O4/c24-19-13(5-3-7-18(19)36-23(25,26)27)29-20(33)17-9-11-8-16(11)32(17)22(35)30-14-10-31(21(28)34)15-6-2-1-4-12(14)15/h1-7,10-11,16-17H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11-,16-,17+/m1/s1
InChIKeyABCCEOMCSDAAKH-LQAWEQHXSA-N
MW505.43 g/mol
LogP4.24
Rot. Bonds4

About (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71009508) has the molecular formula C23H19F4N5O4 and a molecular weight of 505.43 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71009508
Molecular FormulaC23H19F4N5O4
Molecular Weight505.43 g/mol
Exact Mass505.14
IUPAC Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc21
InChIInChI=1S/C23H19F4N5O4/c24-19-13(5-3-7-18(19)36-23(25,26)27)29-20(33)17-9-11-8-16(11)32(17)22(35)30-14-10-31(21(28)34)15-6-2-1-4-12(14)15/h1-7,10-11,16-17H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11-,16-,17+/m1/s1
InChIKeyABCCEOMCSDAAKH-LQAWEQHXSA-N
XLogP4.24
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide with MolForge

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Related Compounds

example 373 (WO2012093101)
CID 57412074
(2~{s})-~{n}1-(1-Aminocarbonylindol-3-Yl)-~{n}2-[3-(Trifluoromethyloxy)phenyl]pyrrolidine-1,2-Dicarboxamide
CID 68284084
(2~{s},4~{r})-~{n}1-(1-Aminocarbonylindol-3-Yl)-4-Fluoranyl-~{n}2-[3-(Trifluoromethyloxy)phenyl]pyrrolidine-1,2-Dicarboxamide
CID 68284602
(2~{s},4~{s})-~{n}1-(1-Aminocarbonylindol-3-Yl)-4-Azanyl-~{n}2-[3-(Trifluoromethyloxy)phenyl]pyrrolidine-1,2-Dicarboxamide
CID 68284716
(1~{r},3~{s},5~{r})-~{n}2-(1-Aminocarbonylindol-3-Yl)-~{n}3-[3-(Trifluoromethyloxy)phenyl]-2-Azabicyclo[3.1.0]hexane-2,3-Dicarboxamide
CID 71009649
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 68283802
(2S)-1-N-(1-carbamoylindol-3-yl)-4,4-difluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 68284292
(1S,2S,5R)-3-N-(1-carbamoylindol-3-yl)-2-N-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 68284579
(2S,4R)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 68284837
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009528
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-(3-methoxyphenyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009592
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-4-methyl-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 71042234

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71009508) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is ABCCEOMCSDAAKH-LQAWEQHXSA-N. The full InChI is InChI=1S/C23H19F4N5O4/c24-19-13(5-3-7-18(19)36-23(25,26)27)29-20(33)17-9-11-8-16(11)32(17)22(35)30-14-10-31(21(28)34)15-6-2-1-4-12(14)15/h1-7,10-11,16-17H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11-,16-,17+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 505.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71009508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).