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

C21H17ClF4N4O4 — CID 118211604

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
SMILESO=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1OC(F)(F)F
InChIInChI=1S/C21H17ClF4N4O4/c22-11-1-2-15(23)13(5-11)17-6-18(19(8-28-17)34-21(24,25)26)30-16-3-4-27-7-14(16)20(33)29-12(9-31)10-32/h1-8,12,31-32H,9-10H2,(H,29,33)(H,27,28,30)
InChIKeyYAOCNBNZTZOKSF-UHFFFAOYSA-N
MW500.84 g/mol
LogP3.66
Rot. Bonds8

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

4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide (PubChem CID 118211604) has the molecular formula C21H17ClF4N4O4 and a molecular weight of 500.84 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
PubChem CID118211604
Molecular FormulaC21H17ClF4N4O4
Molecular Weight500.84 g/mol
Exact Mass500.09
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
SMILESO=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1OC(F)(F)F
InChIInChI=1S/C21H17ClF4N4O4/c22-11-1-2-15(23)13(5-11)17-6-18(19(8-28-17)34-21(24,25)26)30-16-3-4-27-7-14(16)20(33)29-12(9-31)10-32/h1-8,12,31-32H,9-10H2,(H,29,33)(H,27,28,30)
InChIKeyYAOCNBNZTZOKSF-UHFFFAOYSA-N
XLogP3.66
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.84
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide (CID 118211604) is 4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-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-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide is O=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1OC(F)(F)F.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
The InChIKey is YAOCNBNZTZOKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4N4O4/c22-11-1-2-15(23)13(5-11)17-6-18(19(8-28-17)34-21(24,25)26)30-16-3-4-27-7-14(16)20(33)29-12(9-31)10-32/h1-8,12,31-32H,9-10H2,(H,29,33)(H,27,28,30).
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide?
4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide has a molecular weight of 500.84 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethoxy)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 118211604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).