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

C17H17F4N5O3 — CID 66686706

IUPAC6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C17H17F4N5O3/c18-15(19)11-8-12(16(20)21)26(23-11)9-14(27)25-6-4-24(5-7-25)13-3-1-2-10(22-13)17(28)29/h1-3,8,15-16H,4-7,9H2,(H,28,29)
InChIKeyZGLANWBPGOPVQL-UHFFFAOYSA-N
MW415.35 g/mol
LogP2.20
Rot. Bonds6

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

6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 66686706) has the molecular formula C17H17F4N5O3 and a molecular weight of 415.35 g/mol. Its IUPAC name is 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID66686706
Molecular FormulaC17H17F4N5O3
Molecular Weight415.35 g/mol
Exact Mass415.13
IUPAC Name6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C17H17F4N5O3/c18-15(19)11-8-12(16(20)21)26(23-11)9-14(27)25-6-4-24(5-7-25)13-3-1-2-10(22-13)17(28)29/h1-3,8,15-16H,4-7,9H2,(H,28,29)
InChIKeyZGLANWBPGOPVQL-UHFFFAOYSA-N
XLogP2.20
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.20
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]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 66686706) is 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCN(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1.
What is the InChIKey of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is ZGLANWBPGOPVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N5O3/c18-15(19)11-8-12(16(20)21)26(23-11)9-14(27)25-6-4-24(5-7-25)13-3-1-2-10(22-13)17(28)29/h1-3,8,15-16H,4-7,9H2,(H,28,29).
What are the key properties of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 415.35 g/mol, XLogP of 2.20, 6 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]pyridine-2-carboxylic acid is sourced from PubChem (CID 66686706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).