(1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H22Cl2N4O4 — CID 72709554

IUPAC(1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(O)cc12
InChIInChI=1S/C21H22Cl2N4O4/c1-10(28)19-14-6-13(29)2-3-15(14)26(25-19)9-18(30)27-16-4-11(16)5-17(27)20(31)24-8-12-7-21(12,22)23/h2-3,6,11-12,16-17,29H,4-5,7-9H2,1H3,(H,24,31)/t11-,12-,16-,17+/m1/s1
InChIKeyMWQKICKVVHMJMC-SKNMWMDOSA-N
MW465.34 g/mol
LogP2.24
Rot. Bonds6

About (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72709554) has the molecular formula C21H22Cl2N4O4 and a molecular weight of 465.34 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72709554
Molecular FormulaC21H22Cl2N4O4
Molecular Weight465.34 g/mol
Exact Mass464.10
IUPAC Name(1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(O)cc12
InChIInChI=1S/C21H22Cl2N4O4/c1-10(28)19-14-6-13(29)2-3-15(14)26(25-19)9-18(30)27-16-4-11(16)5-17(27)20(31)24-8-12-7-21(12,22)23/h2-3,6,11-12,16-17,29H,4-5,7-9H2,1H3,(H,24,31)/t11-,12-,16-,17+/m1/s1
InChIKeyMWQKICKVVHMJMC-SKNMWMDOSA-N
XLogP2.24
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72709554) is (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-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)NC[C@H]2CC2(Cl)Cl)c2ccc(O)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MWQKICKVVHMJMC-SKNMWMDOSA-N. The full InChI is InChI=1S/C21H22Cl2N4O4/c1-10(28)19-14-6-13(29)2-3-15(14)26(25-19)9-18(30)27-16-4-11(16)5-17(27)20(31)24-8-12-7-21(12,22)23/h2-3,6,11-12,16-17,29H,4-5,7-9H2,1H3,(H,24,31)/t11-,12-,16-,17+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 465.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(3-acetyl-5-hydroxyindazol-1-yl)acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72709554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).