(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H22ClFN4O4 — CID 71009413

IUPAC(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(CO)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H22ClFN4O4/c25-16-6-3-4-13(22(16)26)10-27-24(34)19-9-14-8-18(14)30(19)21(33)11-29-17-7-2-1-5-15(17)23(28-29)20(32)12-31/h1-7,14,18-19,31H,8-12H2,(H,27,34)/t14-,18-,19+/m1/s1
InChIKeyAMBRWZUESYABJC-ZMYBRWDISA-N
MW484.92 g/mol
LogP2.31
Rot. Bonds7

About (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 71009413) has the molecular formula C24H22ClFN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID71009413
Molecular FormulaC24H22ClFN4O4
Molecular Weight484.92 g/mol
Exact Mass484.13
IUPAC Name(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(CO)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H22ClFN4O4/c25-16-6-3-4-13(22(16)26)10-27-24(34)19-9-14-8-18(14)30(19)21(33)11-29-17-7-2-1-5-15(17)23(28-29)20(32)12-31/h1-7,14,18-19,31H,8-12H2,(H,27,34)/t14-,18-,19+/m1/s1
InChIKeyAMBRWZUESYABJC-ZMYBRWDISA-N
XLogP2.31
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 71009413) is (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(CO)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is AMBRWZUESYABJC-ZMYBRWDISA-N. The full InChI is InChI=1S/C24H22ClFN4O4/c25-16-6-3-4-13(22(16)26)10-27-24(34)19-9-14-8-18(14)30(19)21(33)11-29-17-7-2-1-5-15(17)23(28-29)20(32)12-31/h1-7,14,18-19,31H,8-12H2,(H,27,34)/t14-,18-,19+/m1/s1.
What are the key properties of (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-[3-(2-hydroxyacetyl)indazol-1-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 71009413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).