(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

C27H29ClN6O — CID 92691719

IUPAC(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)C2)c1
InChIInChI=1S/C27H29ClN6O/c1-17-6-4-7-20(14-17)15-29-27(35)21-8-5-13-33(16-21)26-25-24(18(2)30-31-26)19(3)34(32-25)23-11-9-22(28)10-12-23/h4,6-7,9-12,14,21H,5,8,13,15-16H2,1-3H3,(H,29,35)/t21-/m0/s1
InChIKeyAPLIYCZLOHMEFM-NRFANRHFSA-N
MW489.02 g/mol
LogP4.93
Rot. Bonds5

About (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92691719) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92691719
Molecular FormulaC27H29ClN6O
Molecular Weight489.02 g/mol
Exact Mass488.21
IUPAC Name(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cccc(CNC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)C2)c1
InChIInChI=1S/C27H29ClN6O/c1-17-6-4-7-20(14-17)15-29-27(35)21-8-5-13-33(16-21)26-25-24(18(2)30-31-26)19(3)34(32-25)23-11-9-22(28)10-12-23/h4,6-7,9-12,14,21H,5,8,13,15-16H2,1-3H3,(H,29,35)/t21-/m0/s1
InChIKeyAPLIYCZLOHMEFM-NRFANRHFSA-N
XLogP4.93
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 20920511
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 20920478
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[3-(diethylamino)propyl]piperidine-3-carboxamide
CID 92691707
(3R)-N-[(2R)-butan-2-yl]-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carboxamide
CID 92691700
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(4-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920529
(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 134516295
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-methylpiperidine-3-carboxamide
CID 20920524
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[(2-ethoxyphenyl)methyl]piperidine-3-carboxamide
CID 20920527
1-[(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92706523
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
1-[1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidin-3-yl]-5-pyrrolidin-1-ylpentan-1-one
CID 160593986
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide (CID 92691719) is (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is Cc1cccc(CNC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccc(Cl)cc5)nc34)C2)c1.
What is the InChIKey of (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is APLIYCZLOHMEFM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29ClN6O/c1-17-6-4-7-20(14-17)15-29-27(35)21-8-5-13-33(16-21)26-25-24(18(2)30-31-26)19(3)34(32-25)23-11-9-22(28)10-12-23/h4,6-7,9-12,14,21H,5,8,13,15-16H2,1-3H3,(H,29,35)/t21-/m0/s1.
What are the key properties of (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 489.02 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92691719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).