methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate

C18H15F2N3O2 — CID 175978573

IUPACmethyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3cnc(C(F)F)cn3)CC=N2)cc1
InChIInChI=1S/C18H15F2N3O2/c1-25-18(24)12-4-2-11(3-5-12)14-8-13(6-7-21-14)15-9-23-16(10-22-15)17(19)20/h2-5,7-10,14,17H,6H2,1H3/t14-/m0/s1
InChIKeyRLCMGFLMFFZOTJ-AWEZNQCLSA-N
MW343.33 g/mol
LogP3.80
Rot. Bonds4

About methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate

methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate (PubChem CID 175978573) has the molecular formula C18H15F2N3O2 and a molecular weight of 343.33 g/mol. Its IUPAC name is methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate
PubChem CID175978573
Molecular FormulaC18H15F2N3O2
Molecular Weight343.33 g/mol
Exact Mass343.11
IUPAC Namemethyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2C=C(c3cnc(C(F)F)cn3)CC=N2)cc1
InChIInChI=1S/C18H15F2N3O2/c1-25-18(24)12-4-2-11(3-5-12)14-8-13(6-7-21-14)15-9-23-16(10-22-15)17(19)20/h2-5,7-10,14,17H,6H2,1H3/t14-/m0/s1
InChIKeyRLCMGFLMFFZOTJ-AWEZNQCLSA-N
XLogP3.80
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate (CID 175978573) is methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2C=C(c3cnc(C(F)F)cn3)CC=N2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate?
The InChIKey is RLCMGFLMFFZOTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15F2N3O2/c1-25-18(24)12-4-2-11(3-5-12)14-8-13(6-7-21-14)15-9-23-16(10-22-15)17(19)20/h2-5,7-10,14,17H,6H2,1H3/t14-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate?
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate has a molecular weight of 343.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate is sourced from PubChem (CID 175978573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).