[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate

C23H20F2N8O3 — CID 166129564

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(C#N)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C23H20F2N8O3/c1-12(15-3-14(24)6-27-17(15)25)36-21(35)31-19-16(7-30-33(19)2)18-28-4-13(5-29-18)20(34)32-23-8-22(9-23,10-23)11-26/h3-7,12H,8-10H2,1-2H3,(H,31,35)(H,32,34)/t12-,22?,23?/m1/s1
InChIKeyIEBRSRXEXKTKSW-OEUPSVAESA-N
MW494.46 g/mol
LogP3.04
Rot. Bonds6

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate (PubChem CID 166129564) has the molecular formula C23H20F2N8O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
PubChem CID166129564
Molecular FormulaC23H20F2N8O3
Molecular Weight494.46 g/mol
Exact Mass494.16
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(C#N)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F
InChIInChI=1S/C23H20F2N8O3/c1-12(15-3-14(24)6-27-17(15)25)36-21(35)31-19-16(7-30-33(19)2)18-28-4-13(5-29-18)20(34)32-23-8-22(9-23,10-23)11-26/h3-7,12H,8-10H2,1-2H3,(H,31,35)(H,32,34)/t12-,22?,23?/m1/s1
InChIKeyIEBRSRXEXKTKSW-OEUPSVAESA-N
XLogP3.04
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-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-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate (CID 166129564) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ncc(C(=O)NC34CC(C#N)(C3)C4)cn2)cnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
The InChIKey is IEBRSRXEXKTKSW-OEUPSVAESA-N. The full InChI is InChI=1S/C23H20F2N8O3/c1-12(15-3-14(24)6-27-17(15)25)36-21(35)31-19-16(7-30-33(19)2)18-28-4-13(5-29-18)20(34)32-23-8-22(9-23,10-23)11-26/h3-7,12H,8-10H2,1-2H3,(H,31,35)(H,32,34)/t12-,22?,23?/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate has a molecular weight of 494.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[4-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]pyrimidin-2-yl]-1-methylpyrazol-5-yl]carbamate is sourced from PubChem (CID 166129564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).