(E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide

C22H33F3N8O — CID 174094258

IUPAC(E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
SMILESC=N/C=C(\C(=NCNc1cn(C2CCNC2)nc1C)NCCCN1CCCCC1=O)C(F)(F)F
InChIInChI=1S/C22H33F3N8O/c1-16-19(14-33(31-16)17-7-9-27-12-17)29-15-30-21(18(13-26-2)22(23,24)25)28-8-5-11-32-10-4-3-6-20(32)34/h13-14,17,27,29H,2-12,15H2,1H3,(H,28,30)/b18-13+
InChIKeyCUEJXZNIYLFMED-QGOAFFKASA-N
MW482.56 g/mol
LogP2.63
Rot. Bonds10

About (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide

(E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide (PubChem CID 174094258) has the molecular formula C22H33F3N8O and a molecular weight of 482.56 g/mol. Its IUPAC name is (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
PubChem CID174094258
Molecular FormulaC22H33F3N8O
Molecular Weight482.56 g/mol
Exact Mass482.27
IUPAC Name(E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
SMILESC=N/C=C(\C(=NCNc1cn(C2CCNC2)nc1C)NCCCN1CCCCC1=O)C(F)(F)F
InChIInChI=1S/C22H33F3N8O/c1-16-19(14-33(31-16)17-7-9-27-12-17)29-15-30-21(18(13-26-2)22(23,24)25)28-8-5-11-32-10-4-3-6-20(32)34/h13-14,17,27,29H,2-12,15H2,1H3,(H,28,30)/b18-13+
InChIKeyCUEJXZNIYLFMED-QGOAFFKASA-N
XLogP2.63
TPSA98.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

Analyze (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide with MolForge

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Related Compounds

US9932325, Example 25
CID 132244616
1-[3-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one
CID 140943429
1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 164633650
5-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one
CID 69080996
5-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylpiperidin-2-one
CID 69082898
2-[4-[[6-(ethylamino)-5-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-N,2-dimethylpropanamide
CID 126536000
1-[3-[[2-[[3-Methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155270040
1-[3-[[2-[[1-(1-Ethylpiperidin-4-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270051
1-[3-[[2-[[3-Methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155270079
1-[3-[[2-[[3-Methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270090
1-[3-[[2-[[3-Methyl-1-[1-(2-methylpropyl)azetidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 155270110
1-[3-[[2-[[3-Methyl-1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270173

Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The IUPAC name of (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide (CID 174094258) is (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide.
What is the SMILES notation for (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The canonical SMILES for (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide is C=N/C=C(\C(=NCNc1cn(C2CCNC2)nc1C)NCCCN1CCCCC1=O)C(F)(F)F.
What is the InChIKey of (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The InChIKey is CUEJXZNIYLFMED-QGOAFFKASA-N. The full InChI is InChI=1S/C22H33F3N8O/c1-16-19(14-33(31-16)17-7-9-27-12-17)29-15-30-21(18(13-26-2)22(23,24)25)28-8-5-11-32-10-4-3-6-20(32)34/h13-14,17,27,29H,2-12,15H2,1H3,(H,28,30)/b18-13+.
What are the key properties of (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
(E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide has a molecular weight of 482.56 g/mol, XLogP of 2.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylideneamino)-N'-[[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]methyl]-N-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide is sourced from PubChem (CID 174094258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).