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

C22H20ClF2N7O3 — CID 166130358

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(Cl)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H20ClF2N7O3/c1-11(14-5-13(24)7-27-17(14)25)35-20(34)28-18-16(30-31-32(18)2)15-4-3-12(6-26-15)19(33)29-22-8-21(23,9-22)10-22/h3-7,11H,8-10H2,1-2H3,(H,28,34)(H,29,33)/t11-,21?,22?/m1/s1
InChIKeyZGPMJWVHXJONBQ-VHSYZXMLSA-N
MW503.90 g/mol
LogP3.50
Rot. Bonds6

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

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 166130358) has the molecular formula C22H20ClF2N7O3 and a molecular weight of 503.90 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID166130358
Molecular FormulaC22H20ClF2N7O3
Molecular Weight503.90 g/mol
Exact Mass503.13
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(Cl)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C22H20ClF2N7O3/c1-11(14-5-13(24)7-27-17(14)25)35-20(34)28-18-16(30-31-32(18)2)15-4-3-12(6-26-15)19(33)29-22-8-21(23,9-22)10-22/h3-7,11H,8-10H2,1-2H3,(H,28,34)(H,29,33)/t11-,21?,22?/m1/s1
InChIKeyZGPMJWVHXJONBQ-VHSYZXMLSA-N
XLogP3.50
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 166130358) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(C(=O)NC34CC(Cl)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is ZGPMJWVHXJONBQ-VHSYZXMLSA-N. The full InChI is InChI=1S/C22H20ClF2N7O3/c1-11(14-5-13(24)7-27-17(14)25)35-20(34)28-18-16(30-31-32(18)2)15-4-3-12(6-26-15)19(33)29-22-8-21(23,9-22)10-22/h3-7,11H,8-10H2,1-2H3,(H,28,34)(H,29,33)/t11-,21?,22?/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 503.90 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 166130358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).