N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate

C24H23N6O4- — CID 45138817

IUPACN-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate
SMILESN#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C24H23N5O.NO3/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;2-1(3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);/q;-1
InChIKeyKBTRSFDUVJXZRU-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.44
Rot. Bonds6

About N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate

N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate (PubChem CID 45138817) has the molecular formula C24H23N6O4- and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate.

Molecular Properties

Compound NameN-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate
PubChem CID45138817
Molecular FormulaC24H23N6O4-
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC NameN-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate
SMILESN#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C24H23N5O.NO3/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;2-1(3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);/q;-1
InChIKeyKBTRSFDUVJXZRU-UHFFFAOYSA-N
XLogP4.44
TPSA156.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-cyanocyclopropyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 11268688
N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride
CID 71313460
N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid
CID 45137170
N-[4-[(3S)-1-cyano-3-hydroxycyclopentyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;hydrochloride
CID 71748820
N-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 11349748
N-[4-(1-cyanocyclopropyl)phenyl]-2-(pyridin-4-ylmethylamino)benzamide
CID 11326111
N-(4-cyclohexylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249467
N-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249375
N-(4-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;hydrochloride
CID 22249212
N-[4-(4-hydroxybutyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10270887
N-(4-imidazol-1-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249186
N-[3-(fluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 70907405

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate?
The IUPAC name of N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate (CID 45138817) is N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate.
What is the SMILES notation for N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate?
The canonical SMILES for N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate is N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1.O=[N+]([O-])[O-].
What is the InChIKey of N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate?
The InChIKey is KBTRSFDUVJXZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O.NO3/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;2-1(3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);/q;-1.
What are the key properties of N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate?
N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate has a molecular weight of 459.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate is sourced from PubChem (CID 45138817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).