methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C18H20F2N6O3 — CID 169096159

IUPACmethyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3CO)nc2C#N)CC(F)(F)C1
InChIInChI=1S/C18H20F2N6O3/c1-25-15(9-27)17(23-24-25)12-3-4-14(13(7-21)22-12)26-8-11(5-16(28)29-2)6-18(19,20)10-26/h3-4,11,27H,5-6,8-10H2,1-2H3/t11-/m0/s1
InChIKeyMMKXMIBKXXYVHJ-NSHDSACASA-N
MW406.39 g/mol
LogP1.27
Rot. Bonds5

About methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 169096159) has the molecular formula C18H20F2N6O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID169096159
Molecular FormulaC18H20F2N6O3
Molecular Weight406.39 g/mol
Exact Mass406.16
IUPAC Namemethyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3CO)nc2C#N)CC(F)(F)C1
InChIInChI=1S/C18H20F2N6O3/c1-25-15(9-27)17(23-24-25)12-3-4-14(13(7-21)22-12)26-8-11(5-16(28)29-2)6-18(19,20)10-26/h3-4,11,27H,5-6,8-10H2,1-2H3/t11-/m0/s1
InChIKeyMMKXMIBKXXYVHJ-NSHDSACASA-N
XLogP1.27
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 169096159) is methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is COC(=O)C[C@@H]1CN(c2ccc(-c3nnn(C)c3CO)nc2C#N)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is MMKXMIBKXXYVHJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F2N6O3/c1-25-15(9-27)17(23-24-25)12-3-4-14(13(7-21)22-12)26-8-11(5-16(28)29-2)6-18(19,20)10-26/h3-4,11,27H,5-6,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 406.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[2-cyano-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 169096159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).