(4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid

C22H25FN6O3 — CID 67321504

IUPAC(4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(N(CC4(F)CCNCC4)C(=O)O)c3)n2)cn1
InChIInChI=1S/C22H25FN6O3/c1-27-14-18(13-25-27)29-10-5-20(30)19(26-29)12-16-3-2-4-17(11-16)28(21(31)32)15-22(23)6-8-24-9-7-22/h2-5,10-11,13-14,24H,6-9,12,15H2,1H3,(H,31,32)
InChIKeyRFJZDVGVXLUUHP-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.13
Rot. Bonds6

About (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid

(4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (PubChem CID 67321504) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name(4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
PubChem CID67321504
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name(4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(N(CC4(F)CCNCC4)C(=O)O)c3)n2)cn1
InChIInChI=1S/C22H25FN6O3/c1-27-14-18(13-25-27)29-10-5-20(30)19(26-29)12-16-3-2-4-17(11-16)28(21(31)32)15-22(23)6-8-24-9-7-22/h2-5,10-11,13-14,24H,6-9,12,15H2,1H3,(H,31,32)
InChIKeyRFJZDVGVXLUUHP-UHFFFAOYSA-N
XLogP2.13
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (CID 67321504) is (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is Cn1cc(-n2ccc(=O)c(Cc3cccc(N(CC4(F)CCNCC4)C(=O)O)c3)n2)cn1.
What is the InChIKey of (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is RFJZDVGVXLUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-27-14-18(13-25-27)29-10-5-20(30)19(26-29)12-16-3-2-4-17(11-16)28(21(31)32)15-22(23)6-8-24-9-7-22/h2-5,10-11,13-14,24H,6-9,12,15H2,1H3,(H,31,32).
What are the key properties of (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
(4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 440.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoropiperidin-4-yl)methyl-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67321504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).