6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide

C18H28ClFN4O — CID 167425441

IUPAC6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide
SMILESCN(C)CC1CCC(CNc2cc(Cl)ncc2C(=O)NCCF)CC1
InChIInChI=1S/C18H28ClFN4O/c1-24(2)12-14-5-3-13(4-6-14)10-22-16-9-17(19)23-11-15(16)18(25)21-8-7-20/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyQOSPSFNPUNGXBW-UHFFFAOYSA-N
MW370.90 g/mol
LogP3.21
Rot. Bonds8

About 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide

6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide (PubChem CID 167425441) has the molecular formula C18H28ClFN4O and a molecular weight of 370.90 g/mol. Its IUPAC name is 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide
PubChem CID167425441
Molecular FormulaC18H28ClFN4O
Molecular Weight370.90 g/mol
Exact Mass370.19
IUPAC Name6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide
SMILESCN(C)CC1CCC(CNc2cc(Cl)ncc2C(=O)NCCF)CC1
InChIInChI=1S/C18H28ClFN4O/c1-24(2)12-14-5-3-13(4-6-14)10-22-16-9-17(19)23-11-15(16)18(25)21-8-7-20/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyQOSPSFNPUNGXBW-UHFFFAOYSA-N
XLogP3.21
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide (CID 167425441) is 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide is CN(C)CC1CCC(CNc2cc(Cl)ncc2C(=O)NCCF)CC1.
What is the InChIKey of 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide?
The InChIKey is QOSPSFNPUNGXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClFN4O/c1-24(2)12-14-5-3-13(4-6-14)10-22-16-9-17(19)23-11-15(16)18(25)21-8-7-20/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide?
6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide has a molecular weight of 370.90 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]-N-(2-fluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167425441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).