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

C19H21F4N5O3 — CID 89483368

IUPAC6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1ccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)nc1C(=O)O
InChIInChI=1S/C19H21F4N5O3/c1-2-11-3-4-14(24-16(11)19(30)31)26-5-7-27(8-6-26)15(29)10-28-13(18(22)23)9-12(25-28)17(20)21/h3-4,9,17-18H,2,5-8,10H2,1H3,(H,30,31)
InChIKeyJDJWYQYRBHPSDW-UHFFFAOYSA-N
MW443.40 g/mol
LogP2.76
Rot. Bonds7

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

6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid (PubChem CID 89483368) has the molecular formula C19H21F4N5O3 and a molecular weight of 443.40 g/mol. Its IUPAC name is 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid
PubChem CID89483368
Molecular FormulaC19H21F4N5O3
Molecular Weight443.40 g/mol
Exact Mass443.16
IUPAC Name6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid
SMILESCCc1ccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)nc1C(=O)O
InChIInChI=1S/C19H21F4N5O3/c1-2-11-3-4-14(24-16(11)19(30)31)26-5-7-27(8-6-26)15(29)10-28-13(18(22)23)9-12(25-28)17(20)21/h3-4,9,17-18H,2,5-8,10H2,1H3,(H,30,31)
InChIKeyJDJWYQYRBHPSDW-UHFFFAOYSA-N
XLogP2.76
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid (CID 89483368) is 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid is CCc1ccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)nc1C(=O)O.
What is the InChIKey of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid?
The InChIKey is JDJWYQYRBHPSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O3/c1-2-11-3-4-14(24-16(11)19(30)31)26-5-7-27(8-6-26)15(29)10-28-13(18(22)23)9-12(25-28)17(20)21/h3-4,9,17-18H,2,5-8,10H2,1H3,(H,30,31).
What are the key properties of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid?
6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid has a molecular weight of 443.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-3-ethylpyridine-2-carboxylic acid is sourced from PubChem (CID 89483368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).