[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H19ClF2N8O3 — CID 162377509

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C22H19ClF2N8O3/c1-12(14-4-3-7-27-17(14)23)36-20(35)30-18-16(31-32-33(18)2)15-6-5-13(8-28-15)29-19(34)21(11-26)9-22(24,25)10-21/h3-8,12H,9-10H2,1-2H3,(H,29,34)(H,30,35)/t12-/m1/s1
InChIKeyYORSKFMKGDOFEM-GFCCVEGCSA-N
MW516.90 g/mol
LogP4.11
Rot. Bonds6

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377509) has the molecular formula C22H19ClF2N8O3 and a molecular weight of 516.90 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377509
Molecular FormulaC22H19ClF2N8O3
Molecular Weight516.90 g/mol
Exact Mass516.12
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C22H19ClF2N8O3/c1-12(14-4-3-7-27-17(14)23)36-20(35)30-18-16(31-32-33(18)2)15-6-5-13(8-28-15)29-19(34)21(11-26)9-22(24,25)10-21/h3-8,12H,9-10H2,1-2H3,(H,29,34)(H,30,35)/t12-/m1/s1
InChIKeyYORSKFMKGDOFEM-GFCCVEGCSA-N
XLogP4.11
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377509) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C#N)CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is YORSKFMKGDOFEM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19ClF2N8O3/c1-12(14-4-3-7-27-17(14)23)36-20(35)30-18-16(31-32-33(18)2)15-6-5-13(8-28-15)29-19(34)21(11-26)9-22(24,25)10-21/h3-8,12H,9-10H2,1-2H3,(H,29,34)(H,30,35)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 516.90 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1-cyano-3,3-difluorocyclobutanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).