4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide

C20H22ClN3O5 — CID 139347861

IUPAC4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NC2(CO)CCOCC2)c1
InChIInChI=1S/C20H22ClN3O5/c21-14-1-2-17(26)13(9-14)10-18(27)23-15-3-6-22-16(11-15)19(28)24-20(12-25)4-7-29-8-5-20/h1-3,6,9,11,25-26H,4-5,7-8,10,12H2,(H,24,28)(H,22,23,27)
InChIKeyKZXHNIUESJPLEP-UHFFFAOYSA-N
MW419.87 g/mol
LogP1.89
Rot. Bonds6

About 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide

4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide (PubChem CID 139347861) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
PubChem CID139347861
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide
SMILESO=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NC2(CO)CCOCC2)c1
InChIInChI=1S/C20H22ClN3O5/c21-14-1-2-17(26)13(9-14)10-18(27)23-15-3-6-22-16(11-15)19(28)24-20(12-25)4-7-29-8-5-20/h1-3,6,9,11,25-26H,4-5,7-8,10,12H2,(H,24,28)(H,22,23,27)
InChIKeyKZXHNIUESJPLEP-UHFFFAOYSA-N
XLogP1.89
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 51.89
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-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide (CID 139347861) is 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide is O=C(Cc1cc(Cl)ccc1O)Nc1ccnc(C(=O)NC2(CO)CCOCC2)c1.
What is the InChIKey of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide?
The InChIKey is KZXHNIUESJPLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c21-14-1-2-17(26)13(9-14)10-18(27)23-15-3-6-22-16(11-15)19(28)24-20(12-25)4-7-29-8-5-20/h1-3,6,9,11,25-26H,4-5,7-8,10,12H2,(H,24,28)(H,22,23,27).
What are the key properties of 4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide?
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide has a molecular weight of 419.87 g/mol, XLogP of 1.89, 6 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-hydroxyphenyl)acetyl]amino]-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 139347861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).