6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide

C41H47ClFN7O4 — CID 166981385

IUPAC6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
SMILESCC(=O)c1cc(N2CCC3(CC2)CN(C2CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)nn4)CC2)C3)c(F)cc1C=O
InChIInChI=1S/C41H47ClFN7O4/c1-25(52)30-20-34(32(43)18-27(30)22-51)48-16-12-41(13-17-48)23-50(24-41)28-10-14-49(15-11-28)35-9-8-33(46-47-35)36(53)45-37-39(2,3)38(40(37,4)5)54-29-7-6-26(21-44)31(42)19-29/h6-9,18-20,22,28,37-38H,10-17,23-24H2,1-5H3,(H,45,53)
InChIKeyFSOIMWQPJSEMDJ-UHFFFAOYSA-N
MW756.32 g/mol
LogP6.34
Rot. Bonds9

About 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide

6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide (PubChem CID 166981385) has the molecular formula C41H47ClFN7O4 and a molecular weight of 756.32 g/mol. Its IUPAC name is 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
PubChem CID166981385
Molecular FormulaC41H47ClFN7O4
Molecular Weight756.32 g/mol
Exact Mass755.34
IUPAC Name6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
SMILESCC(=O)c1cc(N2CCC3(CC2)CN(C2CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)nn4)CC2)C3)c(F)cc1C=O
InChIInChI=1S/C41H47ClFN7O4/c1-25(52)30-20-34(32(43)18-27(30)22-51)48-16-12-41(13-17-48)23-50(24-41)28-10-14-49(15-11-28)35-9-8-33(46-47-35)36(53)45-37-39(2,3)38(40(37,4)5)54-29-7-6-26(21-44)31(42)19-29/h6-9,18-20,22,28,37-38H,10-17,23-24H2,1-5H3,(H,45,53)
InChIKeyFSOIMWQPJSEMDJ-UHFFFAOYSA-N
XLogP6.34
TPSA131.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.32
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide with MolForge

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Related Compounds

6-[4-[(3aS,6aS)-3a-amino-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
CID 177076878
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]pyridazine-3-carboxamide
CID 155218466
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162786072
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridazine-3-carboxamide
CID 148941070
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 134413832
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 162688899
methyl 4-[7-[5-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazin-2-yl]-2,7-diazaspiro[3.5]nonan-2-yl]piperidine-1-carboxylate
CID 155219555
6-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]pyridine-3-carboxamide
CID 162688901
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]pyridazine-3-carboxamide
CID 175097746
6-[4-[(3aS,6aR)-5-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide
CID 167417193
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide
CID 176982752
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985852

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide (CID 166981385) is 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide is CC(=O)c1cc(N2CCC3(CC2)CN(C2CCN(c4ccc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)nn4)CC2)C3)c(F)cc1C=O.
What is the InChIKey of 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
The InChIKey is FSOIMWQPJSEMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47ClFN7O4/c1-25(52)30-20-34(32(43)18-27(30)22-51)48-16-12-41(13-17-48)23-50(24-41)28-10-14-49(15-11-28)35-9-8-33(46-47-35)36(53)45-37-39(2,3)38(40(37,4)5)54-29-7-6-26(21-44)31(42)19-29/h6-9,18-20,22,28,37-38H,10-17,23-24H2,1-5H3,(H,45,53).
What are the key properties of 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide?
6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide has a molecular weight of 756.32 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-(5-acetyl-2-fluoro-4-formylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]pyridazine-3-carboxamide is sourced from PubChem (CID 166981385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).