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

C22H21ClFN7O3 — CID 166130430

IUPAC[(1R)-1-(2-fluoro-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)c1cccnc1F
InChIInChI=1S/C22H21ClFN7O3/c1-12(14-4-3-7-25-17(14)24)34-20(33)27-18-16(29-30-31(18)2)15-6-5-13(8-26-15)19(32)28-22-9-21(23,10-22)11-22/h3-8,12H,9-11H2,1-2H3,(H,27,33)(H,28,32)/t12-,21?,22?/m1/s1
InChIKeySIGNXZBRKUMKBS-GGAAWOOHSA-N
MW485.91 g/mol
LogP3.36
Rot. Bonds6

About [(1R)-1-(2-fluoro-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-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 166130430) has the molecular formula C22H21ClFN7O3 and a molecular weight of 485.91 g/mol. Its IUPAC name is [(1R)-1-(2-fluoro-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-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID166130430
Molecular FormulaC22H21ClFN7O3
Molecular Weight485.91 g/mol
Exact Mass485.14
IUPAC Name[(1R)-1-(2-fluoro-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)c1cccnc1F
InChIInChI=1S/C22H21ClFN7O3/c1-12(14-4-3-7-25-17(14)24)34-20(33)27-18-16(29-30-31(18)2)15-6-5-13(8-26-15)19(32)28-22-9-21(23,10-22)11-22/h3-8,12H,9-11H2,1-2H3,(H,27,33)(H,28,32)/t12-,21?,22?/m1/s1
InChIKeySIGNXZBRKUMKBS-GGAAWOOHSA-N
XLogP3.36
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 53.36
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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Related Compounds

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166130425
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-(5-aminopyrazin-2-yl)-3-methyltriazol-4-yl]carbamate
CID 162377613
[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
CID 174218168
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377817
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
CID 174227827
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(4-fluorobicyclo[2.1.1]hexane-2-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377548
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate
CID 167273006
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377530
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(2-chloropyridine-4-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377922
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378011
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluoro-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-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 166130430) is [(1R)-1-(2-fluoro-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-fluoro-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-fluoro-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)c1cccnc1F.
What is the InChIKey of [(1R)-1-(2-fluoro-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 SIGNXZBRKUMKBS-GGAAWOOHSA-N. The full InChI is InChI=1S/C22H21ClFN7O3/c1-12(14-4-3-7-25-17(14)24)34-20(33)27-18-16(29-30-31(18)2)15-6-5-13(8-26-15)19(32)28-22-9-21(23,10-22)11-22/h3-8,12H,9-11H2,1-2H3,(H,27,33)(H,28,32)/t12-,21?,22?/m1/s1.
What are the key properties of [(1R)-1-(2-fluoro-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-fluoro-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 485.91 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluoro-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 166130430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).