4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide

C27H38N8O2 — CID 137315505

IUPAC4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide
SMILESCN1CCN2N/C(=N/c3cc(N4CCC[C@@H](NC(=O)c5ccc(C(C)(C)C)cc5)C4)n[nH]c3=O)CC2C1
InChIInChI=1S/C27H38N8O2/c1-27(2,3)19-9-7-18(8-10-19)25(36)28-20-6-5-11-34(16-20)24-15-22(26(37)31-30-24)29-23-14-21-17-33(4)12-13-35(21)32-23/h7-10,15,20-21H,5-6,11-14,16-17H2,1-4H3,(H,28,36)(H,31,37)(H,29,30,32)/t20-,21?/m1/s1
InChIKeyGXZGAOHYMAXEJB-VQCQRNETSA-N
MW506.66 g/mol
LogP2.02
Rot. Bonds4

About 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide

4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide (PubChem CID 137315505) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide
PubChem CID137315505
Molecular FormulaC27H38N8O2
Molecular Weight506.66 g/mol
Exact Mass506.31
IUPAC Name4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide
SMILESCN1CCN2N/C(=N/c3cc(N4CCC[C@@H](NC(=O)c5ccc(C(C)(C)C)cc5)C4)n[nH]c3=O)CC2C1
InChIInChI=1S/C27H38N8O2/c1-27(2,3)19-9-7-18(8-10-19)25(36)28-20-6-5-11-34(16-20)24-15-22(26(37)31-30-24)29-23-14-21-17-33(4)12-13-35(21)32-23/h7-10,15,20-21H,5-6,11-14,16-17H2,1-4H3,(H,28,36)(H,31,37)(H,29,30,32)/t20-,21?/m1/s1
InChIKeyGXZGAOHYMAXEJB-VQCQRNETSA-N
XLogP2.02
TPSA108.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide with MolForge

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Related Compounds

N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]-4-(trifluoromethyl)benzamide
CID 99756595
N-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]pyridine-4-carboxamide
CID 53181017
N-[1-[5-[[[5-[2-aminoethyl(methyl)amino]-2-pyridinyl]amino]methyl]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]-4-tert-butylbenzamide
CID 67418486
N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]-4-(trifluoromethoxy)benzamide
CID 99740855
4-methoxy-N-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
CID 53181016
4-ethoxy-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
CID 91887879
N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]furan-3-carboxamide
CID 91914548
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-6-methylpyridine-3-carboxamide
CID 91904827
3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
CID 99740769
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
N-[(3R)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,4-dimethoxybenzamide
CID 99741021

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide (CID 137315505) is 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide is CN1CCN2N/C(=N/c3cc(N4CCC[C@@H](NC(=O)c5ccc(C(C)(C)C)cc5)C4)n[nH]c3=O)CC2C1.
What is the InChIKey of 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide?
The InChIKey is GXZGAOHYMAXEJB-VQCQRNETSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-27(2,3)19-9-7-18(8-10-19)25(36)28-20-6-5-11-34(16-20)24-15-22(26(37)31-30-24)29-23-14-21-17-33(4)12-13-35(21)32-23/h7-10,15,20-21H,5-6,11-14,16-17H2,1-4H3,(H,28,36)(H,31,37)(H,29,30,32)/t20-,21?/m1/s1.
What are the key properties of 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide?
4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide has a molecular weight of 506.66 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3R)-1-[5-[(5-methyl-1,3,3a,4,6,7-hexahydropyrazolo[1,5-a]pyrazin-2-ylidene)amino]-6-oxo-1H-pyridazin-3-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 137315505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).