N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid

C34H31N5O4S — CID 45137170

About N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid

N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid (PubChem CID 45137170) has the molecular formula C34H31N5O4S and a molecular weight of 605.72 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid
• PubChem CID: 45137170
• Molecular Formula: C34H31N5O4S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.21
• IUPAC Name: N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid
• SMILES: N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1.O=S(=O)(O)c1ccc2ccccc2c1
• InChI: InChI=1S/C24H23N5O.C10H8O3S/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;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1-7H,(H,11,12,13)
• InChIKey: UZDNMRXJKKJZOB-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 145.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid?

The IUPAC name of N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid (CID 45137170) is N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid.

What is the SMILES notation for N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid?

The canonical SMILES for N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid is N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1.O=S(=O)(O)c1ccc2ccccc2c1.

What is the InChIKey of N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid?

The InChIKey is UZDNMRXJKKJZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O.C10H8O3S/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;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1-7H,(H,11,12,13).

What are the key properties of N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid?

N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid has a molecular weight of 605.72 g/mol, XLogP of 6.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid is sourced from PubChem (CID 45137170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).