methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C19H24F2N8O2 — CID 169096056

IUPACmethyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2CN=[N+]=[N-])ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C19H24F2N8O2/c1-4-13-15(29-10-12(7-17(30)31-3)8-19(20,21)11-29)6-5-14(24-13)18-16(9-23-26-22)28(2)27-25-18/h5-6,12H,4,7-11H2,1-3H3/t12-/m1/s1
InChIKeySXQAEOHLQDQQNT-GFCCVEGCSA-N
MW434.45 g/mol
LogP3.27
Rot. Bonds7

About methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 169096056) has the molecular formula C19H24F2N8O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID169096056
Molecular FormulaC19H24F2N8O2
Molecular Weight434.45 g/mol
Exact Mass434.20
IUPAC Namemethyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(-c2nnn(C)c2CN=[N+]=[N-])ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C19H24F2N8O2/c1-4-13-15(29-10-12(7-17(30)31-3)8-19(20,21)11-29)6-5-14(24-13)18-16(9-23-26-22)28(2)27-25-18/h5-6,12H,4,7-11H2,1-3H3/t12-/m1/s1
InChIKeySXQAEOHLQDQQNT-GFCCVEGCSA-N
XLogP3.27
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S)-1-[2-ethyl-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729709
ethyl 2-[(3R)-1-[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]piperidin-3-yl]acetate
CID 162729754
2-[(3R)-1-[2-(difluoromethyl)-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetic acid
CID 162729806
2-[(3S)-1-[6-[5-[[(5S)-5-(cyclopropylmethyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 162729880
2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetic acid
CID 162729887
methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729895
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-[(2-oxo-5-propyl-1-pyridinyl)methyl]triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729907
methyl 2-[(3S)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729927
2-[(3R)-1-[6-[5-[[5-(cyclopropylmethyl)triazol-1-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
CID 162729938
methyl 2-[(3S)-1-[2-cyano-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162729939
2-[(3R)-1-[6-[5-[[4-(cyclopropylmethyl)triazol-2-yl]methyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)-3-pyridinyl]piperidin-3-yl]acetic acid
CID 162729951
methyl 2-[(3S)-1-[2-ethyl-6-[1-methyl-5-(methylsulfonyloxymethyl)triazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
CID 162730003

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 169096056) is methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(-c2nnn(C)c2CN=[N+]=[N-])ccc1N1C[C@H](CC(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is SXQAEOHLQDQQNT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24F2N8O2/c1-4-13-15(29-10-12(7-17(30)31-3)8-19(20,21)11-29)6-5-14(24-13)18-16(9-23-26-22)28(2)27-25-18/h5-6,12H,4,7-11H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 434.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-[6-[5-(azidomethyl)-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 169096056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).