N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide

C21H28F2N4O2 — CID 144713182

IUPACN'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCCC(CCC)Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C21H28F2N4O2/c1-3-5-14(6-4-2)26-16-11-12-25-21(29)17(16)20(24)27-15-9-7-13(8-10-15)18(28)19(22)23/h7-12,14,18-19,28H,3-6H2,1-2H3,(H2,24,27)(H2,25,26,29)
InChIKeyNLTZGJAANWLMQE-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.09
Rot. Bonds10

About N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide

N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144713182) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144713182
Molecular FormulaC21H28F2N4O2
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC NameN'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCCC(CCC)Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(O)C(F)F)cc1
InChIInChI=1S/C21H28F2N4O2/c1-3-5-14(6-4-2)26-16-11-12-25-21(29)17(16)20(24)27-15-9-7-13(8-10-15)18(28)19(22)23/h7-12,14,18-19,28H,3-6H2,1-2H3,(H2,24,27)(H2,25,26,29)
InChIKeyNLTZGJAANWLMQE-UHFFFAOYSA-N
XLogP4.09
TPSA103.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
CID 137147179
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide
CID 137176727
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176729
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176822
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176846
(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
CID 137176872
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176896
(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208747
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide (CID 144713182) is N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide is CCCC(CCC)Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(C(O)C(F)F)cc1.
What is the InChIKey of N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is NLTZGJAANWLMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-3-5-14(6-4-2)26-16-11-12-25-21(29)17(16)20(24)27-15-9-7-13(8-10-15)18(28)19(22)23/h7-12,14,18-19,28H,3-6H2,1-2H3,(H2,24,27)(H2,25,26,29).
What are the key properties of N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 406.48 g/mol, XLogP of 4.09, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-(heptan-4-ylamino)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).