4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide

C21H20ClFN4O3 — CID 122682392

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
SMILESCC(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO
InChIInChI=1S/C21H20ClFN4O3/c1-12(29)8-26-21(30)16-10-24-5-4-18(16)27-19-7-20(25-9-13(19)11-28)15-6-14(22)2-3-17(15)23/h2-7,9-10,12,28-29H,8,11H2,1H3,(H,26,30)(H,24,25,27)
InChIKeyVFXKOAUWSIHKEI-UHFFFAOYSA-N
MW430.87 g/mol
LogP3.28
Rot. Bonds7

About 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 122682392) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
PubChem CID122682392
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
SMILESCC(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO
InChIInChI=1S/C21H20ClFN4O3/c1-12(29)8-26-21(30)16-10-24-5-4-18(16)27-19-7-20(25-9-13(19)11-28)15-6-14(22)2-3-17(15)23/h2-7,9-10,12,28-29H,8,11H2,1H3,(H,26,30)(H,24,25,27)
InChIKeyVFXKOAUWSIHKEI-UHFFFAOYSA-N
XLogP3.28
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide (CID 122682392) is 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide is CC(O)CNC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
The InChIKey is VFXKOAUWSIHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-12(29)8-26-21(30)16-10-24-5-4-18(16)27-19-7-20(25-9-13(19)11-28)15-6-14(22)2-3-17(15)23/h2-7,9-10,12,28-29H,8,11H2,1H3,(H,26,30)(H,24,25,27).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 430.87 g/mol, XLogP of 3.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 122682392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).