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

C18H18F4N4O3 — CID 66686823

IUPAC6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C18H18F4N4O3/c19-16(20)13-8-14(17(21)22)26(24-13)9-15(27)25-6-4-10(5-7-25)11-2-1-3-12(23-11)18(28)29/h1-3,8,10,16-17H,4-7,9H2,(H,28,29)
InChIKeyXHKQQHVMYRIKFL-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.26
Rot. Bonds6

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

6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid (PubChem CID 66686823) has the molecular formula C18H18F4N4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
PubChem CID66686823
Molecular FormulaC18H18F4N4O3
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC Name6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C18H18F4N4O3/c19-16(20)13-8-14(17(21)22)26(24-13)9-15(27)25-6-4-10(5-7-25)11-2-1-3-12(23-11)18(28)29/h1-3,8,10,16-17H,4-7,9H2,(H,28,29)
InChIKeyXHKQQHVMYRIKFL-UHFFFAOYSA-N
XLogP3.26
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid (CID 66686823) is 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid?
The InChIKey is XHKQQHVMYRIKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O3/c19-16(20)13-8-14(17(21)22)26(24-13)9-15(27)25-6-4-10(5-7-25)11-2-1-3-12(23-11)18(28)29/h1-3,8,10,16-17H,4-7,9H2,(H,28,29).
What are the key properties of 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid?
6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid has a molecular weight of 414.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66686823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).