6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide

C20H24ClFN6O2 — CID 123407564

About 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide

6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide (PubChem CID 123407564) has the molecular formula C20H24ClFN6O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide
• PubChem CID: 123407564
• Molecular Formula: C20H24ClFN6O2
• Molecular Weight: 434.90 g/mol
• Exact Mass: 434.16
• IUPAC Name: 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide
• SMILES: CCCNc1cc(Nc2ncc(C#N)cc2Cl)ncc1C(=O)NCC(F)C(C)(C)O
• InChI: InChI=1S/C20H24ClFN6O2/c1-4-5-24-15-7-17(28-18-14(21)6-12(8-23)9-26-18)25-10-13(15)19(29)27-11-16(22)20(2,3)30/h6-7,9-10,16,30H,4-5,11H2,1-3H3,(H,27,29)(H2,24,25,26,28)
• InChIKey: JTVUJFYYTYQWNP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 122.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.90
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide?

The IUPAC name of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide (CID 123407564) is 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide.

What is the SMILES notation for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide?

The canonical SMILES for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide is CCCNc1cc(Nc2ncc(C#N)cc2Cl)ncc1C(=O)NCC(F)C(C)(C)O.

What is the InChIKey of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide?

The InChIKey is JTVUJFYYTYQWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN6O2/c1-4-5-24-15-7-17(28-18-14(21)6-12(8-23)9-26-18)25-10-13(15)19(29)27-11-16(22)20(2,3)30/h6-7,9-10,16,30H,4-5,11H2,1-3H3,(H,27,29)(H2,24,25,26,28).

What are the key properties of 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide?

6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide has a molecular weight of 434.90 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-5-cyano-2-pyridinyl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propylamino)pyridine-3-carboxamide is sourced from PubChem (CID 123407564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).