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

C23H22FN5O3 — CID 71009523

IUPAC(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-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)NCc2ccccc2F)c2ccccc21
InChIInChI=1S/C23H22FN5O3/c24-16-7-3-1-5-13(16)11-26-21(30)20-10-14-9-19(14)29(20)23(32)27-17-12-28(22(25)31)18-8-4-2-6-15(17)18/h1-8,12,14,19-20H,9-11H2,(H2,25,31)(H,26,30)(H,27,32)/t14-,19-,20+/m1/s1
InChIKeyLLGWWLNMCYRYTI-XMCHAPAWSA-N
MW435.46 g/mol
LogP3.02
Rot. Bonds4

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

(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71009523) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71009523
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-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)NCc2ccccc2F)c2ccccc21
InChIInChI=1S/C23H22FN5O3/c24-16-7-3-1-5-13(16)11-26-21(30)20-10-14-9-19(14)29(20)23(32)27-17-12-28(22(25)31)18-8-4-2-6-15(17)18/h1-8,12,14,19-20H,9-11H2,(H2,25,31)(H,26,30)(H,27,32)/t14-,19-,20+/m1/s1
InChIKeyLLGWWLNMCYRYTI-XMCHAPAWSA-N
XLogP3.02
TPSA109.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71009523) is (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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)NCc2ccccc2F)c2ccccc21.
What is the InChIKey of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is LLGWWLNMCYRYTI-XMCHAPAWSA-N. The full InChI is InChI=1S/C23H22FN5O3/c24-16-7-3-1-5-13(16)11-26-21(30)20-10-14-9-19(14)29(20)23(32)27-17-12-28(22(25)31)18-8-4-2-6-15(17)18/h1-8,12,14,19-20H,9-11H2,(H2,25,31)(H,26,30)(H,27,32)/t14-,19-,20+/m1/s1.
What are the key properties of (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 435.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71009523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).