(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide

C27H30N6O — CID 92691829

IUPAC(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1C
InChIInChI=1S/C27H30N6O/c1-17-12-13-22(15-18(17)2)28-27(34)21-9-8-14-32(16-21)26-25-24(19(3)29-30-26)20(4)33(31-25)23-10-6-5-7-11-23/h5-7,10-13,15,21H,8-9,14,16H2,1-4H3,(H,28,34)/t21-/m0/s1
InChIKeyOYTPSWFRRSVGRT-NRFANRHFSA-N
MW454.58 g/mol
LogP4.90
Rot. Bonds4

About (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide

(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide (PubChem CID 92691829) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
PubChem CID92691829
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1C
InChIInChI=1S/C27H30N6O/c1-17-12-13-22(15-18(17)2)28-27(34)21-9-8-14-32(16-21)26-25-24(19(3)29-30-26)20(4)33(31-25)23-10-6-5-7-11-23/h5-7,10-13,15,21H,8-9,14,16H2,1-4H3,(H,28,34)/t21-/m0/s1
InChIKeyOYTPSWFRRSVGRT-NRFANRHFSA-N
XLogP4.90
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 92691796
(3S)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 92691853
N-(3,5-dimethoxyphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 20920558
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92691840
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-3-carboxamide
CID 20920609
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524
N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920237
(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92691856
N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide (CID 92691829) is (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)C2)cc1C.
What is the InChIKey of (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide?
The InChIKey is OYTPSWFRRSVGRT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H30N6O/c1-17-12-13-22(15-18(17)2)28-27(34)21-9-8-14-32(16-21)26-25-24(19(3)29-30-26)20(4)33(31-25)23-10-6-5-7-11-23/h5-7,10-13,15,21H,8-9,14,16H2,1-4H3,(H,28,34)/t21-/m0/s1.
What are the key properties of (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide?
(3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide has a molecular weight of 454.58 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3,4-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92691829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).