4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide

C19H21F3N4O2 — CID 137282058

IUPAC4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C(O)C(F)(F)F)cc1)c1c(NC2CCCC2)cc[nH]c1=O
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)16(27)11-5-7-13(8-6-11)26-17(23)15-14(9-10-24-18(15)28)25-12-3-1-2-4-12/h5-10,12,16,27H,1-4H2,(H2,23,26)(H2,24,25,28)
InChIKeyOAOIPIWOCKRVLI-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.36
Rot. Bonds5

About 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide

4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137282058) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137282058
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
SMILESN/C(=N\c1ccc(C(O)C(F)(F)F)cc1)c1c(NC2CCCC2)cc[nH]c1=O
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)16(27)11-5-7-13(8-6-11)26-17(23)15-14(9-10-24-18(15)28)25-12-3-1-2-4-12/h5-10,12,16,27H,1-4H2,(H2,23,26)(H2,24,25,28)
InChIKeyOAOIPIWOCKRVLI-UHFFFAOYSA-N
XLogP3.36
TPSA103.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.36
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'}

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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-[(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)-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
4-[(4-hydroxycyclohexyl)amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282141
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288592

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide (CID 137282058) is 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide is N/C(=N\c1ccc(C(O)C(F)(F)F)cc1)c1c(NC2CCCC2)cc[nH]c1=O.
What is the InChIKey of 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is OAOIPIWOCKRVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-19(21,22)16(27)11-5-7-13(8-6-11)26-17(23)15-14(9-10-24-18(15)28)25-12-3-1-2-4-12/h5-10,12,16,27H,1-4H2,(H2,23,26)(H2,24,25,28).
What are the key properties of 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide?
4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 394.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).