1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide

C26H29F3N6O4 — CID 175159068

IUPAC1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCn1cc(C(=O)Nc2cc(-c3ccnc(NCCO)c3)c(C)nc2N2CCOCC2)cc(C(F)(F)F)c1=O
InChIInChI=1S/C26H29F3N6O4/c1-3-34-15-18(12-20(25(34)38)26(27,28)29)24(37)33-21-14-19(17-4-5-30-22(13-17)31-6-9-36)16(2)32-23(21)35-7-10-39-11-8-35/h4-5,12-15,36H,3,6-11H2,1-2H3,(H,30,31)(H,33,37)
InChIKeyBGAJILBLSFIPLK-UHFFFAOYSA-N
MW546.55 g/mol
LogP3.15
Rot. Bonds8

About 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide

1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 175159068) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID175159068
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Name1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCn1cc(C(=O)Nc2cc(-c3ccnc(NCCO)c3)c(C)nc2N2CCOCC2)cc(C(F)(F)F)c1=O
InChIInChI=1S/C26H29F3N6O4/c1-3-34-15-18(12-20(25(34)38)26(27,28)29)24(37)33-21-14-19(17-4-5-30-22(13-17)31-6-9-36)16(2)32-23(21)35-7-10-39-11-8-35/h4-5,12-15,36H,3,6-11H2,1-2H3,(H,30,31)(H,33,37)
InChIKeyBGAJILBLSFIPLK-UHFFFAOYSA-N
XLogP3.15
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide (CID 175159068) is 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide is CCn1cc(C(=O)Nc2cc(-c3ccnc(NCCO)c3)c(C)nc2N2CCOCC2)cc(C(F)(F)F)c1=O.
What is the InChIKey of 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is BGAJILBLSFIPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4/c1-3-34-15-18(12-20(25(34)38)26(27,28)29)24(37)33-21-14-19(17-4-5-30-22(13-17)31-6-9-36)16(2)32-23(21)35-7-10-39-11-8-35/h4-5,12-15,36H,3,6-11H2,1-2H3,(H,30,31)(H,33,37).
What are the key properties of 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 546.55 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[5-[2-(2-hydroxyethylamino)-4-pyridinyl]-6-methyl-2-morpholin-4-yl-3-pyridinyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 175159068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).