[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C24H21ClFN7O3 — CID 166130384

IUPAC[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC#CC12CC(NC(=O)c3ccc(-c4nnn(C)c4NC(=O)O[C@H](C)c4cc(F)cnc4Cl)nc3)(C1)C2
InChIInChI=1S/C24H21ClFN7O3/c1-4-23-10-24(11-23,12-23)30-21(34)14-5-6-17(27-8-14)18-20(33(3)32-31-18)29-22(35)36-13(2)16-7-15(26)9-28-19(16)25/h1,5-9,13H,10-12H2,2-3H3,(H,29,35)(H,30,34)/t13-,23?,24?/m1/s1
InChIKeySPBZHWXYXVWHKP-WGVBPGGZSA-N
MW509.93 g/mol
LogP3.66
Rot. Bonds6

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 166130384) has the molecular formula C24H21ClFN7O3 and a molecular weight of 509.93 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID166130384
Molecular FormulaC24H21ClFN7O3
Molecular Weight509.93 g/mol
Exact Mass509.14
IUPAC Name[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC#CC12CC(NC(=O)c3ccc(-c4nnn(C)c4NC(=O)O[C@H](C)c4cc(F)cnc4Cl)nc3)(C1)C2
InChIInChI=1S/C24H21ClFN7O3/c1-4-23-10-24(11-23,12-23)30-21(34)14-5-6-17(27-8-14)18-20(33(3)32-31-18)29-22(35)36-13(2)16-7-15(26)9-28-19(16)25/h1,5-9,13H,10-12H2,2-3H3,(H,29,35)(H,30,34)/t13-,23?,24?/m1/s1
InChIKeySPBZHWXYXVWHKP-WGVBPGGZSA-N
XLogP3.66
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.93
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 166130384) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C#CC12CC(NC(=O)c3ccc(-c4nnn(C)c4NC(=O)O[C@H](C)c4cc(F)cnc4Cl)nc3)(C1)C2.
What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is SPBZHWXYXVWHKP-WGVBPGGZSA-N. The full InChI is InChI=1S/C24H21ClFN7O3/c1-4-23-10-24(11-23,12-23)30-21(34)14-5-6-17(27-8-14)18-20(33(3)32-31-18)29-22(35)36-13(2)16-7-15(26)9-28-19(16)25/h1,5-9,13H,10-12H2,2-3H3,(H,29,35)(H,30,34)/t13-,23?,24?/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 509.93 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-ethynyl-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 166130384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).