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

C23H35F3N8O — CID 174094269

IUPACN-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
SMILESCCN1CCC(n2cc(NC=C(C(=N/CCCN3CCCCC3=O)/N=C/N)C(F)(F)F)c(C)n2)C1
InChIInChI=1S/C23H35F3N8O/c1-3-32-12-8-18(14-32)34-15-20(17(2)31-34)29-13-19(23(24,25)26)22(30-16-27)28-9-6-11-33-10-5-4-7-21(33)35/h13,15-16,18,29H,3-12,14H2,1-2H3,(H2,27,28,30)
InChIKeyLFENONSRNBIMOO-UHFFFAOYSA-N
MW496.58 g/mol
LogP3.10
Rot. Bonds9

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

N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide (PubChem CID 174094269) has the molecular formula C23H35F3N8O and a molecular weight of 496.58 g/mol. Its IUPAC name is N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopiperidin-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-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
PubChem CID174094269
Molecular FormulaC23H35F3N8O
Molecular Weight496.58 g/mol
Exact Mass496.29
IUPAC NameN-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
SMILESCCN1CCC(n2cc(NC=C(C(=N/CCCN3CCCCC3=O)/N=C/N)C(F)(F)F)c(C)n2)C1
InChIInChI=1S/C23H35F3N8O/c1-3-32-12-8-18(14-32)34-15-20(17(2)31-34)29-13-19(23(24,25)26)22(30-16-27)28-9-6-11-33-10-5-4-7-21(33)35/h13,15-16,18,29H,3-12,14H2,1-2H3,(H2,27,28,30)
InChIKeyLFENONSRNBIMOO-UHFFFAOYSA-N
XLogP3.10
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.10
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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Related Compounds

1-[2-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]urea
CID 164633650
1-[4-[3-[3-(Difluoromethyl)-4-(methylamino)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone
CID 146437517
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
1-[3-[[2-[[3-Methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270219
1-[3-[[2-[[3-methyl-1-[(3R)-1-propan-2-ylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270239
1-[3-[[2-[[3-Methyl-1-(1-propan-2-ylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270241
1-[3-[[2-[[1-[(3R)-1-ethylpyrrolidin-3-yl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270310
1-[3-[[2-[[1-(1-Ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270312
1-[3-[[2-[[3-methyl-1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270391
1-[3-[[2-[(3-Methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270394
1-[3-[[2-[[3-Methyl-1-(3-pyrrolidin-1-ylpropyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270428
1-[3-[[2-[[3-methyl-1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270520

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-oxopiperidin-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-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide (CID 174094269) is N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopiperidin-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-oxopiperidin-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-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide is CCN1CCC(n2cc(NC=C(C(=N/CCCN3CCCCC3=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-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The InChIKey is LFENONSRNBIMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N8O/c1-3-32-12-8-18(14-32)34-15-20(17(2)31-34)29-13-19(23(24,25)26)22(30-16-27)28-9-6-11-33-10-5-4-7-21(33)35/h13,15-16,18,29H,3-12,14H2,1-2H3,(H2,27,28,30).
What are the key properties of N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
N-(aminomethylidene)-3-[[1-(1-ethylpyrrolidin-3-yl)-3-methylpyrazol-4-yl]amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide has a molecular weight of 496.58 g/mol, XLogP of 3.10, 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-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide is sourced from PubChem (CID 174094269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).