ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate

C20H22F4N4O3 — CID 66687311

IUPACethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C20H22F4N4O3/c1-2-31-20(30)14-5-3-4-13(25-14)12-6-8-27(9-7-12)17(29)11-28-16(19(23)24)10-15(26-28)18(21)22/h3-5,10,12,18-19H,2,6-9,11H2,1H3
InChIKeyVFIZHUWHRYNEQJ-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.74
Rot. Bonds7

About ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate

ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate (PubChem CID 66687311) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate
PubChem CID66687311
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Nameethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C20H22F4N4O3/c1-2-31-20(30)14-5-3-4-13(25-14)12-6-8-27(9-7-12)17(29)11-28-16(19(23)24)10-15(26-28)18(21)22/h3-5,10,12,18-19H,2,6-9,11H2,1H3
InChIKeyVFIZHUWHRYNEQJ-UHFFFAOYSA-N
XLogP3.74
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate (CID 66687311) is ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate?
The InChIKey is VFIZHUWHRYNEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O3/c1-2-31-20(30)14-5-3-4-13(25-14)12-6-8-27(9-7-12)17(29)11-28-16(19(23)24)10-15(26-28)18(21)22/h3-5,10,12,18-19H,2,6-9,11H2,1H3.
What are the key properties of ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate?
ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate has a molecular weight of 442.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 66687311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).