4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide

C39H53FN10O2 — CID 171081229

IUPAC4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide
SMILESCCc1cnn2c(NCc3ccc(OCCCN4CCN(CC5CCN(c6ccc(C(=O)NF)cc6)CC5)CC4)nc3)cc(N3CCCCC3)nc12
InChIInChI=1S/C39H53FN10O2/c1-2-32-28-43-50-35(25-36(44-38(32)50)49-16-4-3-5-17-49)41-26-31-7-12-37(42-27-31)52-24-6-15-46-20-22-47(23-21-46)29-30-13-18-48(19-14-30)34-10-8-33(9-11-34)39(51)45-40/h7-12,25,27-28,30,41H,2-6,13-24,26,29H2,1H3,(H,45,51)
InChIKeyWLKDSTACNSCTIW-UHFFFAOYSA-N
MW712.92 g/mol
LogP5.21
Rot. Bonds14

About 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide

4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide (PubChem CID 171081229) has the molecular formula C39H53FN10O2 and a molecular weight of 712.92 g/mol. Its IUPAC name is 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide.

Molecular Properties

Compound Name4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide
PubChem CID171081229
Molecular FormulaC39H53FN10O2
Molecular Weight712.92 g/mol
Exact Mass712.43
IUPAC Name4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide
SMILESCCc1cnn2c(NCc3ccc(OCCCN4CCN(CC5CCN(c6ccc(C(=O)NF)cc6)CC5)CC4)nc3)cc(N3CCCCC3)nc12
InChIInChI=1S/C39H53FN10O2/c1-2-32-28-43-50-35(25-36(44-38(32)50)49-16-4-3-5-17-49)41-26-31-7-12-37(42-27-31)52-24-6-15-46-20-22-47(23-21-46)29-30-13-18-48(19-14-30)34-10-8-33(9-11-34)39(51)45-40/h7-12,25,27-28,30,41H,2-6,13-24,26,29H2,1H3,(H,45,51)
InChIKeyWLKDSTACNSCTIW-UHFFFAOYSA-N
XLogP5.21
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555613
N-[4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555677
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556264
Tert-butyl 4-[2-(4-ethoxyphenyl)-6-{[4-(methoxycarbonyl)phenyl]carbamoyl}pyrazolo[1,5-A]pyrimidin-5-YL]piperidine-1-carboxylate
CID 16009105
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555616
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555620
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556103
N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170740953
US9670202, Example01.04 4-(2-{[2-ethoxy-4-(morpholin-4-ylcarbonyl)phenyl]amino}[1,2,4]triazolo-[1,5-a]pyridin-6-yl)-N-(4-fluorobenzyl)piperazine-1-carboxamide
CID 86344360
US9670202, Example01.05 4-(2-{[4-(diethylcarbamoyl)-2-propoxyphenyl]amino}[1,2,4]triazolo[1,5-a]pyridin-6-yl)-N-(4-fluorobenzyl)piperazine-1-carboxamide
CID 86344361
US9873709, Example 1-44
CID 117950325
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(2-methoxypyridin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 129105394

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide?
The IUPAC name of 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide (CID 171081229) is 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide.
What is the SMILES notation for 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide?
The canonical SMILES for 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide is CCc1cnn2c(NCc3ccc(OCCCN4CCN(CC5CCN(c6ccc(C(=O)NF)cc6)CC5)CC4)nc3)cc(N3CCCCC3)nc12.
What is the InChIKey of 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide?
The InChIKey is WLKDSTACNSCTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FN10O2/c1-2-32-28-43-50-35(25-36(44-38(32)50)49-16-4-3-5-17-49)41-26-31-7-12-37(42-27-31)52-24-6-15-46-20-22-47(23-21-46)29-30-13-18-48(19-14-30)34-10-8-33(9-11-34)39(51)45-40/h7-12,25,27-28,30,41H,2-6,13-24,26,29H2,1H3,(H,45,51).
What are the key properties of 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide?
4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide has a molecular weight of 712.92 g/mol, XLogP of 5.21, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[3-[[5-[[(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]-N-fluorobenzamide is sourced from PubChem (CID 171081229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).