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

C21H31F3N8O — CID 174094268

IUPACN-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
SMILESCc1nn(C2CCNC2)cc1NC=C(C(=N/CCCN1CCCCC1=O)/N=C/N)C(F)(F)F
InChIInChI=1S/C21H31F3N8O/c1-15-18(13-32(30-15)16-6-8-26-11-16)28-12-17(21(22,23)24)20(29-14-25)27-7-4-10-31-9-3-2-5-19(31)33/h12-14,16,26,28H,2-11H2,1H3,(H2,25,27,29)
InChIKeyKKLGIWLMXFJIQS-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.37
Rot. Bonds8

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

N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide (PubChem CID 174094268) has the molecular formula C21H31F3N8O and a molecular weight of 468.53 g/mol. Its IUPAC name is N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
PubChem CID174094268
Molecular FormulaC21H31F3N8O
Molecular Weight468.53 g/mol
Exact Mass468.26
IUPAC NameN-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide
SMILESCc1nn(C2CCNC2)cc1NC=C(C(=N/CCCN1CCCCC1=O)/N=C/N)C(F)(F)F
InChIInChI=1S/C21H31F3N8O/c1-15-18(13-32(30-15)16-6-8-26-11-16)28-12-17(21(22,23)24)20(29-14-25)27-7-4-10-31-9-3-2-5-19(31)33/h12-14,16,26,28H,2-11H2,1H3,(H2,25,27,29)
InChIKeyKKLGIWLMXFJIQS-UHFFFAOYSA-N
XLogP2.37
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

(3S)-N-[3-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 97083193
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-[4-[3-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]ethanone
CID 146437548
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-[(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-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The IUPAC name of N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide (CID 174094268) is N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide.
What is the SMILES notation for N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The canonical SMILES for N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide is Cc1nn(C2CCNC2)cc1NC=C(C(=N/CCCN1CCCCC1=O)/N=C/N)C(F)(F)F.
What is the InChIKey of N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
The InChIKey is KKLGIWLMXFJIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N8O/c1-15-18(13-32(30-15)16-6-8-26-11-16)28-12-17(21(22,23)24)20(29-14-25)27-7-4-10-31-9-3-2-5-19(31)33/h12-14,16,26,28H,2-11H2,1H3,(H2,25,27,29).
What are the key properties of N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide?
N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide has a molecular weight of 468.53 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-3-[(3-methyl-1-pyrrolidin-3-ylpyrazol-4-yl)amino]-N'-[3-(2-oxopiperidin-1-yl)propyl]-2-(trifluoromethyl)prop-2-enimidamide is sourced from PubChem (CID 174094268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).