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

C23H21F2N5O4 — CID 71009528

IUPAC(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)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)c2)c2ccccc21
InChIInChI=1S/C23H21F2N5O4/c24-21(25)34-14-5-3-4-13(10-14)27-20(31)19-9-12-8-18(12)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-6-15(16)17/h1-7,10-12,18-19,21H,8-9H2,(H2,26,32)(H,27,31)(H,28,33)/t12-,18-,19+/m1/s1
InChIKeyUCPZLYBMWTUYQE-DPMMWBKBSA-N
MW469.45 g/mol
LogP3.80
Rot. Bonds5

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

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71009528) has the molecular formula C23H21F2N5O4 and a molecular weight of 469.45 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)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-[3-(difluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71009528
Molecular FormulaC23H21F2N5O4
Molecular Weight469.45 g/mol
Exact Mass469.16
IUPAC Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)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)c2)c2ccccc21
InChIInChI=1S/C23H21F2N5O4/c24-21(25)34-14-5-3-4-13(10-14)27-20(31)19-9-12-8-18(12)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-6-15(16)17/h1-7,10-12,18-19,21H,8-9H2,(H2,26,32)(H,27,31)(H,28,33)/t12-,18-,19+/m1/s1
InChIKeyUCPZLYBMWTUYQE-DPMMWBKBSA-N
XLogP3.80
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)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
(10S,15R)-10-(4-methoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10972451
(10S,15R)-10-(4-methoxyphenyl)-13-(pyridin-3-ylmethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 11812199
(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-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009508

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)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-[3-(difluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71009528) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)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-[3-(difluoromethoxy)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-[3-(difluoromethoxy)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)c2)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is UCPZLYBMWTUYQE-DPMMWBKBSA-N. The full InChI is InChI=1S/C23H21F2N5O4/c24-21(25)34-14-5-3-4-13(10-14)27-20(31)19-9-12-8-18(12)30(19)23(33)28-16-11-29(22(26)32)17-7-2-1-6-15(16)17/h1-7,10-12,18-19,21H,8-9H2,(H2,26,32)(H,27,31)(H,28,33)/t12-,18-,19+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(difluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 469.45 g/mol, XLogP of 3.80, 5 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-[3-(difluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71009528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).