N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide

C22H33F3N8O — CID 174094318

IUPACN-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
SMILESCCN1CCC(n2cc(NC=C(C(=N/CCCN3CCCC3=O)/N=C/N)C(F)(F)F)c(C)n2)C1
InChIInChI=1S/C22H33F3N8O/c1-3-31-11-7-17(13-31)33-14-19(16(2)30-33)28-12-18(22(23,24)25)21(29-15-26)27-8-5-10-32-9-4-6-20(32)34/h12,14-15,17,28H,3-11,13H2,1-2H3,(H2,26,27,29)
InChIKeyWWXWMVZLOUPUHL-UHFFFAOYSA-N
MW482.56 g/mol
LogP2.71
Rot. Bonds9

About N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide

N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide (PubChem CID 174094318) has the molecular formula C22H33F3N8O and a molecular weight of 482.56 g/mol. Its IUPAC name is N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
PubChem CID174094318
Molecular FormulaC22H33F3N8O
Molecular Weight482.56 g/mol
Exact Mass482.27
IUPAC NameN-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
SMILESCCN1CCC(n2cc(NC=C(C(=N/CCCN3CCCC3=O)/N=C/N)C(F)(F)F)c(C)n2)C1
InChIInChI=1S/C22H33F3N8O/c1-3-31-11-7-17(13-31)33-14-19(16(2)30-33)28-12-18(22(23,24)25)21(29-15-26)27-8-5-10-32-9-4-6-20(32)34/h12,14-15,17,28H,3-11,13H2,1-2H3,(H2,26,27,29)
InChIKeyWWXWMVZLOUPUHL-UHFFFAOYSA-N
XLogP2.71
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The IUPAC name of N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide (CID 174094318) is N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide.
What is the SMILES notation for N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The canonical SMILES for N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide is CCN1CCC(n2cc(NC=C(C(=N/CCCN3CCCC3=O)/N=C/N)C(F)(F)F)c(C)n2)C1.
What is the InChIKey of N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The InChIKey is WWXWMVZLOUPUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N8O/c1-3-31-11-7-17(13-31)33-14-19(16(2)30-33)28-12-18(22(23,24)25)21(29-15-26)27-8-5-10-32-9-4-6-20(32)34/h12,14-15,17,28H,3-11,13H2,1-2H3,(H2,26,27,29).
What are the key properties of N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide has a molecular weight of 482.56 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide is sourced from PubChem (CID 174094318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).