N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C19H25FN4O2 — CID 91559218

IUPACN-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESC=C(F)c1ccc(N2CCCC2C(=O)/N=C(\N)CC(=O)C(C)(C)C)nc1
InChIInChI=1S/C19H25FN4O2/c1-12(20)13-7-8-17(22-11-13)24-9-5-6-14(24)18(26)23-16(21)10-15(25)19(2,3)4/h7-8,11,14H,1,5-6,9-10H2,2-4H3,(H2,21,23,26)
InChIKeyDTDPNIFGKVRPPG-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.88
Rot. Bonds5

About N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide

N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 91559218) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID91559218
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC NameN-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESC=C(F)c1ccc(N2CCCC2C(=O)/N=C(\N)CC(=O)C(C)(C)C)nc1
InChIInChI=1S/C19H25FN4O2/c1-12(20)13-7-8-17(22-11-13)24-9-5-6-14(24)18(26)23-16(21)10-15(25)19(2,3)4/h7-8,11,14H,1,5-6,9-10H2,2-4H3,(H2,21,23,26)
InChIKeyDTDPNIFGKVRPPG-UHFFFAOYSA-N
XLogP2.88
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(Z)-1-amino-3-hydroxy-4,4-dimethylpent-2-enylidene]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 136641161
methyl 1-(5-carbamothioyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 43473976
1-(5-acetyl-2-pyridinyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 91650969
6-(2-ethylpyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 60974707
N-[[amino(phenyl)methylidene]carbamothioyl]-1-[5-(1-fluoroethenyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide
CID 91168375
6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129495333
N-(diaminomethylidene)-1-phenylpyrrolidine-2-carboxamide
CID 54358653
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]ethanone
CID 158921955
methyl 1-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62005497
2-[1-(5-ethoxycarbonyl-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61370312
3-[1-(5-carbamoyl-2-pyridinyl)piperidin-2-yl]propanoic acid
CID 62217146
(2S)-1-(5-cyano-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 30078852

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 91559218) is N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide is C=C(F)c1ccc(N2CCCC2C(=O)/N=C(\N)CC(=O)C(C)(C)C)nc1.
What is the InChIKey of N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is DTDPNIFGKVRPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-12(20)13-7-8-17(22-11-13)24-9-5-6-14(24)18(26)23-16(21)10-15(25)19(2,3)4/h7-8,11,14H,1,5-6,9-10H2,2-4H3,(H2,21,23,26).
What are the key properties of N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 360.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4,4-dimethyl-3-oxopentylidene)-1-[5-(1-fluoroethenyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91559218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).