4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid

C23H25FN6O5 — CID 70874400

IUPAC4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC4(F)CCN(C(=O)O)CC4)c3)n2)cn1
InChIInChI=1S/C23H25FN6O5/c1-28-14-18(13-25-28)30-8-5-20(31)19(27-30)12-16-3-2-4-17(11-16)26-21(32)35-15-23(24)6-9-29(10-7-23)22(33)34/h2-5,8,11,13-14H,6-7,9-10,12,15H2,1H3,(H,26,32)(H,33,34)
InChIKeyPMCHQVJBQLNQTF-UHFFFAOYSA-N
MW484.49 g/mol
LogP2.59
Rot. Bonds6

About 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid

4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid (PubChem CID 70874400) has the molecular formula C23H25FN6O5 and a molecular weight of 484.49 g/mol. Its IUPAC name is 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid
PubChem CID70874400
Molecular FormulaC23H25FN6O5
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC4(F)CCN(C(=O)O)CC4)c3)n2)cn1
InChIInChI=1S/C23H25FN6O5/c1-28-14-18(13-25-28)30-8-5-20(31)19(27-30)12-16-3-2-4-17(11-16)26-21(32)35-15-23(24)6-9-29(10-7-23)22(33)34/h2-5,8,11,13-14H,6-7,9-10,12,15H2,1H3,(H,26,32)(H,33,34)
InChIKeyPMCHQVJBQLNQTF-UHFFFAOYSA-N
XLogP2.59
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid (CID 70874400) is 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC4(F)CCN(C(=O)O)CC4)c3)n2)cn1.
What is the InChIKey of 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid?
The InChIKey is PMCHQVJBQLNQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O5/c1-28-14-18(13-25-28)30-8-5-20(31)19(27-30)12-16-3-2-4-17(11-16)26-21(32)35-15-23(24)6-9-29(10-7-23)22(33)34/h2-5,8,11,13-14H,6-7,9-10,12,15H2,1H3,(H,26,32)(H,33,34).
What are the key properties of 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid?
4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid has a molecular weight of 484.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 70874400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).