2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide

C27H25FN6O4 — CID 66614547

IUPAC2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide
SMILESCn1cc(-c2cc(OCc3ccc(F)cc3)c(C(=O)Nc3ccnnc3)cc2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C27H25FN6O4/c1-33-16-19(14-31-33)22-13-25(38-17-18-2-4-20(28)5-3-18)24(26(35)32-21-6-7-29-30-15-21)12-23(22)27(36)34-8-10-37-11-9-34/h2-7,12-16H,8-11,17H2,1H3,(H,29,32,35)
InChIKeyZOCPONDHNCZYMF-UHFFFAOYSA-N
MW516.53 g/mol
LogP3.32
Rot. Bonds7

About 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide

2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide (PubChem CID 66614547) has the molecular formula C27H25FN6O4 and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide
PubChem CID66614547
Molecular FormulaC27H25FN6O4
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC Name2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide
SMILESCn1cc(-c2cc(OCc3ccc(F)cc3)c(C(=O)Nc3ccnnc3)cc2C(=O)N2CCOCC2)cn1
InChIInChI=1S/C27H25FN6O4/c1-33-16-19(14-31-33)22-13-25(38-17-18-2-4-20(28)5-3-18)24(26(35)32-21-6-7-29-30-15-21)12-23(22)27(36)34-8-10-37-11-9-34/h2-7,12-16H,8-11,17H2,1H3,(H,29,32,35)
InChIKeyZOCPONDHNCZYMF-UHFFFAOYSA-N
XLogP3.32
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide?
The IUPAC name of 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide (CID 66614547) is 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide?
The canonical SMILES for 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide is Cn1cc(-c2cc(OCc3ccc(F)cc3)c(C(=O)Nc3ccnnc3)cc2C(=O)N2CCOCC2)cn1.
What is the InChIKey of 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide?
The InChIKey is ZOCPONDHNCZYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4/c1-33-16-19(14-31-33)22-13-25(38-17-18-2-4-20(28)5-3-18)24(26(35)32-21-6-7-29-30-15-21)12-23(22)27(36)34-8-10-37-11-9-34/h2-7,12-16H,8-11,17H2,1H3,(H,29,32,35).
What are the key properties of 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide?
2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide has a molecular weight of 516.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methoxy]-4-(1-methylpyrazol-4-yl)-5-(morpholine-4-carbonyl)-N-pyridazin-4-ylbenzamide is sourced from PubChem (CID 66614547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).