4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide

C22H24ClFN6O — CID 144712685

IUPAC4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H24ClFN6O/c23-16-4-2-14(11-17(16)24)28-21(26)20-19(6-7-27-22(20)31)29-18-5-3-15(10-13(18)12-25)30-8-1-9-30/h2,4,6-7,11,13,15,18H,1,3,5,8-10H2,(H2,26,28)(H2,27,29,31)/t13-,15+,18+/m1/s1
InChIKeyFAUQWKQPJJJTKV-XUWXXGDYSA-N
MW442.93 g/mol
LogP3.38
Rot. Bonds5

About 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144712685) has the molecular formula C22H24ClFN6O and a molecular weight of 442.93 g/mol. Its IUPAC name is 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID144712685
Molecular FormulaC22H24ClFN6O
Molecular Weight442.93 g/mol
Exact Mass442.17
IUPAC Name4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(Cl)c(F)c1
InChIInChI=1S/C22H24ClFN6O/c23-16-4-2-14(11-17(16)24)28-21(26)20-19(6-7-27-22(20)31)29-18-5-3-15(10-13(18)12-25)30-8-1-9-30/h2,4,6-7,11,13,15,18H,1,3,5,8-10H2,(H2,26,28)(H2,27,29,31)/t13-,15+,18+/m1/s1
InChIKeyFAUQWKQPJJJTKV-XUWXXGDYSA-N
XLogP3.38
TPSA110.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(E)-2-[N'-(4-chloro-2-methylphenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2-difluoro-1-azaspiro[2.2]pentan-1-yl)cyclohexyl]amino]prop-2-enamide
CID 137176691
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide
CID 137176711
(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176747
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide
CID 137176768
(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide
CID 137176771
(E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176803
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176807
4-[[(1R,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137281905
4-[[(3R)-3-cyanoheptan-4-yl]amino]-N'-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 137281963
N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282204
N'-(4-chloro-3-fluorophenyl)-4-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282205
(E)-3-[[4-(4-chloroanilino)-1-(cyanomethyl)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307717

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide (CID 144712685) is 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide is N#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is FAUQWKQPJJJTKV-XUWXXGDYSA-N. The full InChI is InChI=1S/C22H24ClFN6O/c23-16-4-2-14(11-17(16)24)28-21(26)20-19(6-7-27-22(20)31)29-18-5-3-15(10-13(18)12-25)30-8-1-9-30/h2,4,6-7,11,13,15,18H,1,3,5,8-10H2,(H2,26,28)(H2,27,29,31)/t13-,15+,18+/m1/s1.
What are the key properties of 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 442.93 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144712685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).