1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide

C26H35N7O — CID 92691632

IUPAC1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIInChI=1S/C26H35N7O/c1-4-31-14-8-11-22(31)17-27-26(34)20-12-15-32(16-13-20)25-24-23(18(2)28-29-25)19(3)33(30-24)21-9-6-5-7-10-21/h5-7,9-10,20,22H,4,8,11-17H2,1-3H3,(H,27,34)/t22-/m1/s1
InChIKeyBQPWVFBULJENNC-JOCHJYFZSA-N
MW461.61 g/mol
LogP3.25
Rot. Bonds6

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

1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide (PubChem CID 92691632) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
PubChem CID92691632
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC Name1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide
SMILESCCN1CCC[C@@H]1CNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1
InChIInChI=1S/C26H35N7O/c1-4-31-14-8-11-22(31)17-27-26(34)20-12-15-32(16-13-20)25-24-23(18(2)28-29-25)19(3)33(30-24)21-9-6-5-7-10-21/h5-7,9-10,20,22H,4,8,11-17H2,1-3H3,(H,27,34)/t22-/m1/s1
InChIKeyBQPWVFBULJENNC-JOCHJYFZSA-N
XLogP3.25
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[(2R)-2-phenylpropyl]piperidine-4-carboxamide
CID 92691630
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 20920252
(3R)-N-[2-(diethylamino)ethyl]-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-3-carboxamide
CID 92691820
N-(3,5-dimethylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920237
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 20920230
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(2-pyrrolidin-1-ylethyl)piperidine-3-carboxamide
CID 20920606
N-benzyl-1-[2-(4-methoxyphenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]piperidine-4-carboxamide
CID 20920416
1-[2-(4-chlorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 20920398
1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-pentylpiperidine-4-carboxamide
CID 134516412
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 20920581
N-(3-chloro-2-methylphenyl)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)piperidine-4-carboxamide
CID 20920224

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide (CID 92691632) is 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide is CCN1CCC[C@@H]1CNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)CC1.
What is the InChIKey of 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
The InChIKey is BQPWVFBULJENNC-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H35N7O/c1-4-31-14-8-11-22(31)17-27-26(34)20-12-15-32(16-13-20)25-24-23(18(2)28-29-25)19(3)33(30-24)21-9-6-5-7-10-21/h5-7,9-10,20,22H,4,8,11-17H2,1-3H3,(H,27,34)/t22-/m1/s1.
What are the key properties of 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide?
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 92691632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).