6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

C27H23F3N6O3 — CID 178064503

IUPAC6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c4ccccc34)CC2)nn1
InChIInChI=1S/C27H23F3N6O3/c28-27(29,30)16-32-25(38)23-7-8-24(34-33-23)35-9-11-36(12-10-35)26(39)22-6-5-19(17-13-18(37)15-31-14-17)20-3-1-2-4-21(20)22/h1-8,13-15,37H,9-12,16H2,(H,32,38)
InChIKeyXYZJJSGRPOOMPM-UHFFFAOYSA-N
MW536.51 g/mol
LogP3.65
Rot. Bonds5

About 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide

6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (PubChem CID 178064503) has the molecular formula C27H23F3N6O3 and a molecular weight of 536.51 g/mol. Its IUPAC name is 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
PubChem CID178064503
Molecular FormulaC27H23F3N6O3
Molecular Weight536.51 g/mol
Exact Mass536.18
IUPAC Name6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c4ccccc34)CC2)nn1
InChIInChI=1S/C27H23F3N6O3/c28-27(29,30)16-32-25(38)23-7-8-24(34-33-23)35-9-11-36(12-10-35)26(39)22-6-5-19(17-13-18(37)15-31-14-17)20-3-1-2-4-21(20)22/h1-8,13-15,37H,9-12,16H2,(H,32,38)
InChIKeyXYZJJSGRPOOMPM-UHFFFAOYSA-N
XLogP3.65
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide (CID 178064503) is 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is O=C(NCC(F)(F)F)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c4ccccc34)CC2)nn1.
What is the InChIKey of 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?
The InChIKey is XYZJJSGRPOOMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O3/c28-27(29,30)16-32-25(38)23-7-8-24(34-33-23)35-9-11-36(12-10-35)26(39)22-6-5-19(17-13-18(37)15-31-14-17)20-3-1-2-4-21(20)22/h1-8,13-15,37H,9-12,16H2,(H,32,38).
What are the key properties of 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide?
6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide has a molecular weight of 536.51 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(5-hydroxy-3-pyridinyl)naphthalene-1-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)pyridazine-3-carboxamide is sourced from PubChem (CID 178064503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).