4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide

C22H22ClFN4O3 — CID 122682397

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
SMILESCCC(CO)NC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO
InChIInChI=1S/C22H22ClFN4O3/c1-2-15(12-30)27-22(31)17-10-25-6-5-19(17)28-20-8-21(26-9-13(20)11-29)16-7-14(23)3-4-18(16)24/h3-10,15,29-30H,2,11-12H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyNGKGYNJMLSHMLF-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.67
Rot. Bonds8

About 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide

4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide (PubChem CID 122682397) has the molecular formula C22H22ClFN4O3 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
PubChem CID122682397
Molecular FormulaC22H22ClFN4O3
Molecular Weight444.89 g/mol
Exact Mass444.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
SMILESCCC(CO)NC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO
InChIInChI=1S/C22H22ClFN4O3/c1-2-15(12-30)27-22(31)17-10-25-6-5-19(17)28-20-8-21(26-9-13(20)11-29)16-7-14(23)3-4-18(16)24/h3-10,15,29-30H,2,11-12H2,1H3,(H,27,31)(H,25,26,28)
InChIKeyNGKGYNJMLSHMLF-UHFFFAOYSA-N
XLogP3.67
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.67
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-(1-hydroxybutan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide (CID 122682397) is 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide is CCC(CO)NC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide?
The InChIKey is NGKGYNJMLSHMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O3/c1-2-15(12-30)27-22(31)17-10-25-6-5-19(17)28-20-8-21(26-9-13(20)11-29)16-7-14(23)3-4-18(16)24/h3-10,15,29-30H,2,11-12H2,1H3,(H,27,31)(H,25,26,28).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide has a molecular weight of 444.89 g/mol, XLogP of 3.67, 8 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-(1-hydroxybutan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 122682397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).