[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate

C30H27F2N5O3 — CID 167553889

IUPAC[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(c5ccccc5)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C30H27F2N5O3/c1-18(22-10-21(31)14-34-28(22)32)40-26(39)11-24-27(35-36-37(24)2)23-9-8-19(13-33-23)25(38)12-29-15-30(16-29,17-29)20-6-4-3-5-7-20/h3-10,13-14,18H,11-12,15-17H2,1-2H3/t18-,29?,30?/m1/s1
InChIKeyWCJJBGSMXWKEQI-DAOWSMMVSA-N
MW543.57 g/mol
LogP5.09
Rot. Bonds9

About [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate

[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate (PubChem CID 167553889) has the molecular formula C30H27F2N5O3 and a molecular weight of 543.57 g/mol. Its IUPAC name is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate
PubChem CID167553889
Molecular FormulaC30H27F2N5O3
Molecular Weight543.57 g/mol
Exact Mass543.21
IUPAC Name[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(c5ccccc5)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F
InChIInChI=1S/C30H27F2N5O3/c1-18(22-10-21(31)14-34-28(22)32)40-26(39)11-24-27(35-36-37(24)2)23-9-8-19(13-33-23)25(38)12-29-15-30(16-29,17-29)20-6-4-3-5-7-20/h3-10,13-14,18H,11-12,15-17H2,1-2H3/t18-,29?,30?/m1/s1
InChIKeyWCJJBGSMXWKEQI-DAOWSMMVSA-N
XLogP5.09
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-(3-pyridinylcarbonyl)-1H-1,2,3-triazol-1-yl]benzenecarboxylate
CID 1489101
isopropyl 3-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
CID 45484872
[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145958153
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145971435
[1-(4-Fluorophenyl)triazol-4-yl]methyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 145952236
Ethyl 6-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]pyridine-3-carboxylate
CID 138970475
3-(1H-Benzotriazol-1-yl)-1-(2-fluorobenzoyl)ethyl nicotinate
CID 139073161
Methyl 4-[4-(4-fluorophenyl)-5-pyridin-4-yltriazol-1-yl]benzoate
CID 10133977
Methyl 6-[8-[[1-tert-butyl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylate
CID 54765029
6-{(E)-2-[5-(4-Fluoro-phenyl)-3-methyl-3H-[1,2,3]triazol-4-yl]-vinyl}-nicotinic acid methyl ester
CID 57335259
[3-[5-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-2-pyridinyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl pyridine-3-carboxylate
CID 58653795
[(5S)-3-(5-{2-Fluoro-4-[(5R)-2-oxo-5-(1H-1,2,3-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl}pyridin-2-yl)-4,5-dihydroisoxazol-5-yl]methyl nicotinate
CID 58758440

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate (CID 167553889) is [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(c5ccccc5)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F.
What is the InChIKey of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate?
The InChIKey is WCJJBGSMXWKEQI-DAOWSMMVSA-N. The full InChI is InChI=1S/C30H27F2N5O3/c1-18(22-10-21(31)14-34-28(22)32)40-26(39)11-24-27(35-36-37(24)2)23-9-8-19(13-33-23)25(38)12-29-15-30(16-29,17-29)20-6-4-3-5-7-20/h3-10,13-14,18H,11-12,15-17H2,1-2H3/t18-,29?,30?/m1/s1.
What are the key properties of [(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate?
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate has a molecular weight of 543.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 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] 2-[3-methyl-5-[5-[2-(3-phenyl-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]triazol-4-yl]acetate is sourced from PubChem (CID 167553889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).