(3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid

C25H25N7O5 — CID 67380543

IUPAC(3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc([C@@]5(O)CCN(C(=O)O)C[C@@H]5O)cn4)c3)n2)cn1
InChIInChI=1S/C25H25N7O5/c1-30-14-19(13-28-30)32-7-5-21(33)20(29-32)10-16-3-2-4-17(9-16)23-26-11-18(12-27-23)25(37)6-8-31(24(35)36)15-22(25)34/h2-5,7,9,11-14,22,34,37H,6,8,10,15H2,1H3,(H,35,36)/t22-,25-/m0/s1
InChIKeyHWZQSYDIVWNAKF-DHLKQENFSA-N
MW503.52 g/mol
LogP0.95
Rot. Bonds5

About (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid

(3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid (PubChem CID 67380543) has the molecular formula C25H25N7O5 and a molecular weight of 503.52 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid
PubChem CID67380543
Molecular FormulaC25H25N7O5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Name(3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc([C@@]5(O)CCN(C(=O)O)C[C@@H]5O)cn4)c3)n2)cn1
InChIInChI=1S/C25H25N7O5/c1-30-14-19(13-28-30)32-7-5-21(33)20(29-32)10-16-3-2-4-17(9-16)23-26-11-18(12-27-23)25(37)6-8-31(24(35)36)15-22(25)34/h2-5,7,9,11-14,22,34,37H,6,8,10,15H2,1H3,(H,35,36)/t22-,25-/m0/s1
InChIKeyHWZQSYDIVWNAKF-DHLKQENFSA-N
XLogP0.95
TPSA159.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 67380315
3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 70871621
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67344539
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 67325997
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(2-phenylethyl)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 67341644
tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid
CID 67321539
3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
3-[[3-[5-[2-methoxyethyl(methyl)amino]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67340286
3-[[3-[5-[(E)-3-(dimethylamino)prop-1-enyl]pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67322269
3-[[3-[5-(2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 67379300
1-(1-methylpyrazol-4-yl)-3-[[3-[5-(pyridin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-4-one
CID 70871354
1-(1-methylpyrazol-4-yl)-3-[[3-[1-(2-phenylethyl)-1,2,4-triazol-3-yl]phenyl]methyl]pyridazin-4-one
CID 70871422

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid (CID 67380543) is (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc([C@@]5(O)CCN(C(=O)O)C[C@@H]5O)cn4)c3)n2)cn1.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid?
The InChIKey is HWZQSYDIVWNAKF-DHLKQENFSA-N. The full InChI is InChI=1S/C25H25N7O5/c1-30-14-19(13-28-30)32-7-5-21(33)20(29-32)10-16-3-2-4-17(9-16)23-26-11-18(12-27-23)25(37)6-8-31(24(35)36)15-22(25)34/h2-5,7,9,11-14,22,34,37H,6,8,10,15H2,1H3,(H,35,36)/t22-,25-/m0/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid?
(3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-4-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67380543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).