[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C22H24ClFN6O4 — CID 161420879

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2cc(F)c(NC(=O)OC(C)(C)C)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C22H24ClFN6O4/c1-12(13-7-6-8-25-20(13)23)33-18(31)10-17-19(28-29-30(17)5)15-9-14(24)16(11-26-15)27-21(32)34-22(2,3)4/h6-9,11-12H,10H2,1-5H3,(H,27,32)/t12-/m1/s1
InChIKeyVYGSEYWPQILQCO-GFCCVEGCSA-N
MW490.92 g/mol
LogP4.26
Rot. Bonds6

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 161420879) has the molecular formula C22H24ClFN6O4 and a molecular weight of 490.92 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID161420879
Molecular FormulaC22H24ClFN6O4
Molecular Weight490.92 g/mol
Exact Mass490.15
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESC[C@@H](OC(=O)Cc1c(-c2cc(F)c(NC(=O)OC(C)(C)C)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C22H24ClFN6O4/c1-12(13-7-6-8-25-20(13)23)33-18(31)10-17-19(28-29-30(17)5)15-9-14(24)16(11-26-15)27-21(32)34-22(2,3)4/h6-9,11-12H,10H2,1-5H3,(H,27,32)/t12-/m1/s1
InChIKeyVYGSEYWPQILQCO-GFCCVEGCSA-N
XLogP4.26
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-((2-chloro-5-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)pyridin-3-yl)amino)-2-fluorobenzoate
CID 118196514
tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-4-fluoro-3-pyridinyl]carbamate
CID 156385073
tert-butyl N-[6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamate
CID 156385251
[(1R)-1-(3-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 157296856
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 157975068
1-(3-Chloro-2-fluoro-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 158182774
1-(4-Chloro-5-fluoro-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 159415933
[(1R)-1-(5-chloro-2-fluoro-3-pyridinyl)ethyl] 2-[3-methyl-5-(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-6-yl)triazol-4-yl]acetate
CID 163740203
6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-4-fluoropyridine-3-carboxylic acid
CID 166130365
6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-fluoropyridine-3-carboxylic acid
CID 166130408
6-[5-[[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
CID 166130423
6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-5-fluoropyridine-3-carboxylic acid
CID 166130448

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 161420879) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is C[C@@H](OC(=O)Cc1c(-c2cc(F)c(NC(=O)OC(C)(C)C)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is VYGSEYWPQILQCO-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H24ClFN6O4/c1-12(13-7-6-8-25-20(13)23)33-18(31)10-17-19(28-29-30(17)5)15-9-14(24)16(11-26-15)27-21(32)34-22(2,3)4/h6-9,11-12H,10H2,1-5H3,(H,27,32)/t12-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 490.92 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 161420879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).