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

C18H18F4N4O3 — CID 66687208

IUPAC6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCC(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C18H18F4N4O3/c19-16(20)12-8-13(17(21)22)26(24-12)9-14(27)10-4-6-25(7-5-10)15-3-1-2-11(23-15)18(28)29/h1-3,8,10,16-17H,4-7,9H2,(H,28,29)
InChIKeyDNZJOPWLNFTONK-UHFFFAOYSA-N
MW414.36 g/mol
LogP3.34
Rot. Bonds7

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

6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 66687208) has the molecular formula C18H18F4N4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID66687208
Molecular FormulaC18H18F4N4O3
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC Name6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(N2CCC(C(=O)Cn3nc(C(F)F)cc3C(F)F)CC2)n1
InChIInChI=1S/C18H18F4N4O3/c19-16(20)12-8-13(17(21)22)26(24-12)9-14(27)10-4-6-25(7-5-10)15-3-1-2-11(23-15)18(28)29/h1-3,8,10,16-17H,4-7,9H2,(H,28,29)
InChIKeyDNZJOPWLNFTONK-UHFFFAOYSA-N
XLogP3.34
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.34
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]piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid (CID 66687208) is 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(N2CCC(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]piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is DNZJOPWLNFTONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O3/c19-16(20)12-8-13(17(21)22)26(24-12)9-14(27)10-4-6-25(7-5-10)15-3-1-2-11(23-15)18(28)29/h1-3,8,10,16-17H,4-7,9H2,(H,28,29).
What are the key properties of 6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid?
6-[4-[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 414.36 g/mol, XLogP of 3.34, 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]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66687208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).