N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide

C28H35F3N8O — CID 163381538

IUPACN-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide
SMILESCNC[C@H]1CN(c2c(NC(=O)Cc3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C
InChIInChI=1S/C28H35F3N8O/c1-32-16-22-18-38(14-13-37(22)2)27-24(8-7-23(19-5-3-4-6-19)26(27)28(29,30)31)35-25(40)15-20-10-12-39(36-20)21-9-11-33-34-17-21/h7-12,17,19,22,32H,3-6,13-16,18H2,1-2H3,(H,35,40)/t22-/m0/s1
InChIKeyOJLCHIKGEKRAIF-QFIPXVFZSA-N
MW556.64 g/mol
LogP3.86
Rot. Bonds8

About N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide

N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide (PubChem CID 163381538) has the molecular formula C28H35F3N8O and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide
PubChem CID163381538
Molecular FormulaC28H35F3N8O
Molecular Weight556.64 g/mol
Exact Mass556.29
IUPAC NameN-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide
SMILESCNC[C@H]1CN(c2c(NC(=O)Cc3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C
InChIInChI=1S/C28H35F3N8O/c1-32-16-22-18-38(14-13-37(22)2)27-24(8-7-23(19-5-3-4-6-19)26(27)28(29,30)31)35-25(40)15-20-10-12-39(36-20)21-9-11-33-34-17-21/h7-12,17,19,22,32H,3-6,13-16,18H2,1-2H3,(H,35,40)/t22-/m0/s1
InChIKeyOJLCHIKGEKRAIF-QFIPXVFZSA-N
XLogP3.86
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide with MolForge

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Related Compounds

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CID 169088381
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US20240043403, Example 43
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US20240043403, Example 59
CID 171362346
7-Methyl-4-(3-pyrazol-1-yl-phenyl)-8-trifluoromethyl-1,3-dihydro-benzo[b][1,4]diazepin-2-one
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CID 25170399
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 45254297
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 45254487
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 45255511
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366376
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 58366381
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 58366588

Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide?
The IUPAC name of N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide (CID 163381538) is N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide?
The canonical SMILES for N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide is CNC[C@H]1CN(c2c(NC(=O)Cc3ccn(-c4ccnnc4)n3)ccc(C3CCCC3)c2C(F)(F)F)CCN1C.
What is the InChIKey of N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide?
The InChIKey is OJLCHIKGEKRAIF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35F3N8O/c1-32-16-22-18-38(14-13-37(22)2)27-24(8-7-23(19-5-3-4-6-19)26(27)28(29,30)31)35-25(40)15-20-10-12-39(36-20)21-9-11-33-34-17-21/h7-12,17,19,22,32H,3-6,13-16,18H2,1-2H3,(H,35,40)/t22-/m0/s1.
What are the key properties of N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide?
N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide has a molecular weight of 556.64 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopentyl-2-[(3S)-4-methyl-3-(methylaminomethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-2-(1-pyridazin-4-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 163381538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).