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

C21H20ClFN4O4 — CID 135253443

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
SMILESO=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO
InChIInChI=1S/C21H20ClFN4O4/c22-13-1-2-17(23)15(5-13)20-6-19(12(9-28)7-25-20)27-18-3-4-24-8-16(18)21(31)26-14(10-29)11-30/h1-8,14,28-30H,9-11H2,(H,26,31)(H,24,25,27)
InChIKeyQNUUGFPQNSMLSZ-UHFFFAOYSA-N
MW446.87 g/mol
LogP2.26
Rot. Bonds8

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

4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide (PubChem CID 135253443) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
PubChem CID135253443
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
SMILESO=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO
InChIInChI=1S/C21H20ClFN4O4/c22-13-1-2-17(23)15(5-13)20-6-19(12(9-28)7-25-20)27-18-3-4-24-8-16(18)21(31)26-14(10-29)11-30/h1-8,14,28-30H,9-11H2,(H,26,31)(H,24,25,27)
InChIKeyQNUUGFPQNSMLSZ-UHFFFAOYSA-N
XLogP2.26
TPSA127.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide (CID 135253443) is 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide is O=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1CO.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The InChIKey is QNUUGFPQNSMLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c22-13-1-2-17(23)15(5-13)20-6-19(12(9-28)7-25-20)27-18-3-4-24-8-16(18)21(31)26-14(10-29)11-30/h1-8,14,28-30H,9-11H2,(H,26,31)(H,24,25,27).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide has a molecular weight of 446.87 g/mol, XLogP of 2.26, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 135253443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).