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

C20H22F4N4O3 — CID 89483398

IUPAC6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1ccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)nc1C(=O)O
InChIInChI=1S/C20H22F4N4O3/c1-2-11-3-4-13(25-17(11)20(30)31)12-5-7-27(8-6-12)16(29)10-28-15(19(23)24)9-14(26-28)18(21)22/h3-4,9,12,18-19H,2,5-8,10H2,1H3,(H,30,31)
InChIKeyFAENPDPCWDBGFL-UHFFFAOYSA-N
MW442.41 g/mol
LogP3.82
Rot. Bonds7

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

6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid (PubChem CID 89483398) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid
PubChem CID89483398
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1ccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)nc1C(=O)O
InChIInChI=1S/C20H22F4N4O3/c1-2-11-3-4-13(25-17(11)20(30)31)12-5-7-27(8-6-12)16(29)10-28-15(19(23)24)9-14(26-28)18(21)22/h3-4,9,12,18-19H,2,5-8,10H2,1H3,(H,30,31)
InChIKeyFAENPDPCWDBGFL-UHFFFAOYSA-N
XLogP3.82
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.82
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]-3-ethylpyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid (CID 89483398) is 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid is CCc1ccc(C2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)nc1C(=O)O.
What is the InChIKey of 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid?
The InChIKey is FAENPDPCWDBGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O3/c1-2-11-3-4-13(25-17(11)20(30)31)12-5-7-27(8-6-12)16(29)10-28-15(19(23)24)9-14(26-28)18(21)22/h3-4,9,12,18-19H,2,5-8,10H2,1H3,(H,30,31).
What are the key properties of 6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid?
6-[1-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-ethylpyridine-2-carboxylic acid has a molecular weight of 442.41 g/mol, XLogP of 3.82, 7 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]-3-ethylpyridine-2-carboxylic acid is sourced from PubChem (CID 89483398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).