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

C23H19F4N5O3 — CID 71042519

IUPAC(1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3CC3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2F)c2ccccc21
InChIInChI=1S/C23H19F4N5O3/c24-19-13(23(25,26)27)5-3-6-14(19)29-20(33)18-9-11-8-17(11)32(18)22(35)30-15-10-31(21(28)34)16-7-2-1-4-12(15)16/h1-7,10-11,17-18H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11?,17-,18+/m1/s1
InChIKeyTUEKTSQDUDFOLZ-CIAGWNDSSA-N
MW489.43 g/mol
LogP4.36
Rot. Bonds3

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

(1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71042519) has the molecular formula C23H19F4N5O3 and a molecular weight of 489.43 g/mol. Its IUPAC name is (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71042519
Molecular FormulaC23H19F4N5O3
Molecular Weight489.43 g/mol
Exact Mass489.14
IUPAC Name(1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2[C@@H]3CC3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2F)c2ccccc21
InChIInChI=1S/C23H19F4N5O3/c24-19-13(23(25,26)27)5-3-6-14(19)29-20(33)18-9-11-8-17(11)32(18)22(35)30-15-10-31(21(28)34)16-7-2-1-4-12(15)16/h1-7,10-11,17-18H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11?,17-,18+/m1/s1
InChIKeyTUEKTSQDUDFOLZ-CIAGWNDSSA-N
XLogP4.36
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71042519) is (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2[C@@H]3CC3C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2F)c2ccccc21.
What is the InChIKey of (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is TUEKTSQDUDFOLZ-CIAGWNDSSA-N. The full InChI is InChI=1S/C23H19F4N5O3/c24-19-13(23(25,26)27)5-3-6-14(19)29-20(33)18-9-11-8-17(11)32(18)22(35)30-15-10-31(21(28)34)16-7-2-1-4-12(15)16/h1-7,10-11,17-18H,8-9H2,(H2,28,34)(H,29,33)(H,30,35)/t11?,17-,18+/m1/s1.
What are the key properties of (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 489.43 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[2-fluoro-3-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71042519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).