(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C22H19Cl2FN4O2 — CID 166517947

IUPAC(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1ccc2c(Cl)nccc21
InChIInChI=1S/C22H19Cl2FN4O2/c23-15-3-1-2-12(20(15)25)10-27-22(31)18-9-13-8-17(13)29(18)19(30)11-28-7-5-14-16(28)4-6-26-21(14)24/h1-7,13,17-18H,8-11H2,(H,27,31)/t13-,17-,18+/m1/s1
InChIKeyVHIAGNSHGBHZBO-XWIAVFTESA-N
MW461.32 g/mol
LogP3.79
Rot. Bonds5

About (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 166517947) has the molecular formula C22H19Cl2FN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-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-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID166517947
Molecular FormulaC22H19Cl2FN4O2
Molecular Weight461.32 g/mol
Exact Mass460.09
IUPAC Name(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1ccc2c(Cl)nccc21
InChIInChI=1S/C22H19Cl2FN4O2/c23-15-3-1-2-12(20(15)25)10-27-22(31)18-9-13-8-17(13)29(18)19(30)11-28-7-5-14-16(28)4-6-26-21(14)24/h1-7,13,17-18H,8-11H2,(H,27,31)/t13-,17-,18+/m1/s1
InChIKeyVHIAGNSHGBHZBO-XWIAVFTESA-N
XLogP3.79
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-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-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 166517947) is (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-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-(4-chloropyrrolo[3,2-c]pyridin-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-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(NCc1cccc(Cl)c1F)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1ccc2c(Cl)nccc21.
What is the InChIKey of (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VHIAGNSHGBHZBO-XWIAVFTESA-N. The full InChI is InChI=1S/C22H19Cl2FN4O2/c23-15-3-1-2-12(20(15)25)10-27-22(31)18-9-13-8-17(13)29(18)19(30)11-28-7-5-14-16(28)4-6-26-21(14)24/h1-7,13,17-18H,8-11H2,(H,27,31)/t13-,17-,18+/m1/s1.
What are the key properties of (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 461.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-[(3-chloro-2-fluorophenyl)methyl]-2-[2-(4-chloropyrrolo[3,2-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 166517947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).