4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C24H28F4N6O — CID 137288769

IUPAC4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCNC(c1ccc(/N=C(\N)c2c(N[C@@]3(CC#N)CCCC[C@H]3F)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C24H28F4N6O/c1-2-31-20(24(26,27)28)15-6-8-16(9-7-15)33-21(30)19-17(10-14-32-22(19)35)34-23(12-13-29)11-4-3-5-18(23)25/h6-10,14,18,20,31H,2-5,11-12H2,1H3,(H2,30,33)(H2,32,34,35)/t18-,20?,23-/m1/s1
InChIKeySIAHBNOFQDXQGV-ZBOFDPRTSA-N
MW492.52 g/mol
LogP4.60
Rot. Bonds8

About 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288769) has the molecular formula C24H28F4N6O and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288769
Molecular FormulaC24H28F4N6O
Molecular Weight492.52 g/mol
Exact Mass492.23
IUPAC Name4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCCNC(c1ccc(/N=C(\N)c2c(N[C@@]3(CC#N)CCCC[C@H]3F)cc[nH]c2=O)cc1)C(F)(F)F
InChIInChI=1S/C24H28F4N6O/c1-2-31-20(24(26,27)28)15-6-8-16(9-7-15)33-21(30)19-17(10-14-32-22(19)35)34-23(12-13-29)11-4-3-5-18(23)25/h6-10,14,18,20,31H,2-5,11-12H2,1H3,(H2,30,33)(H2,32,34,35)/t18-,20?,23-/m1/s1
InChIKeySIAHBNOFQDXQGV-ZBOFDPRTSA-N
XLogP4.60
TPSA119.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.60
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288769) is 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CCNC(c1ccc(/N=C(\N)c2c(N[C@@]3(CC#N)CCCC[C@H]3F)cc[nH]c2=O)cc1)C(F)(F)F.
What is the InChIKey of 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is SIAHBNOFQDXQGV-ZBOFDPRTSA-N. The full InChI is InChI=1S/C24H28F4N6O/c1-2-31-20(24(26,27)28)15-6-8-16(9-7-15)33-21(30)19-17(10-14-32-22(19)35)34-23(12-13-29)11-4-3-5-18(23)25/h6-10,14,18,20,31H,2-5,11-12H2,1H3,(H2,30,33)(H2,32,34,35)/t18-,20?,23-/m1/s1.
What are the key properties of 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 492.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-1-(cyanomethyl)-2-fluorocyclohexyl]amino]-N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).