1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone

C27H26F3N7O2 — CID 71189643

IUPAC1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(NCCN2CCOCC2)c1
InChIInChI=1S/C27H26F3N7O2/c28-27(29,30)24-16-22(21-2-1-6-31-18-21)35-37(24)26-4-3-19(17-34-26)14-23(38)20-5-7-32-25(15-20)33-8-9-36-10-12-39-13-11-36/h1-7,15-18H,8-14H2,(H,32,33)
InChIKeyQZWSTLJPCGBUBW-UHFFFAOYSA-N
MW537.55 g/mol
LogP3.91
Rot. Bonds9

About 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone

1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone (PubChem CID 71189643) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone
PubChem CID71189643
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(NCCN2CCOCC2)c1
InChIInChI=1S/C27H26F3N7O2/c28-27(29,30)24-16-22(21-2-1-6-31-18-21)35-37(24)26-4-3-19(17-34-26)14-23(38)20-5-7-32-25(15-20)33-8-9-36-10-12-39-13-11-36/h1-7,15-18H,8-14H2,(H,32,33)
InChIKeyQZWSTLJPCGBUBW-UHFFFAOYSA-N
XLogP3.91
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone (CID 71189643) is 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone is O=C(Cc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)c1ccnc(NCCN2CCOCC2)c1.
What is the InChIKey of 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone?
The InChIKey is QZWSTLJPCGBUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c28-27(29,30)24-16-22(21-2-1-6-31-18-21)35-37(24)26-4-3-19(17-34-26)14-23(38)20-5-7-32-25(15-20)33-8-9-36-10-12-39-13-11-36/h1-7,15-18H,8-14H2,(H,32,33).
What are the key properties of 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone?
1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone has a molecular weight of 537.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-morpholin-4-ylethylamino)-4-pyridinyl]-2-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 71189643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).