N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

C39H33FN6O3 — CID 167167630

IUPACN-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=Cc1cc(-c2ccc(-c3ccccc3CN3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)nn4)CC3)cn2)c2ccccc2c1O
InChIInChI=1S/C39H33FN6O3/c40-30-12-9-26(10-13-30)22-42-39(49)36-15-16-37(44-43-36)46-19-17-45(18-20-46)24-28-5-1-2-6-31(28)27-11-14-35(41-23-27)34-21-29(25-47)38(48)33-8-4-3-7-32(33)34/h1-16,21,23,25,48H,17-20,22,24H2,(H,42,49)
InChIKeyXGKSOJIIOBDUTF-UHFFFAOYSA-N
MW652.73 g/mol
LogP6.27
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide

N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 167167630) has the molecular formula C39H33FN6O3 and a molecular weight of 652.73 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID167167630
Molecular FormulaC39H33FN6O3
Molecular Weight652.73 g/mol
Exact Mass652.26
IUPAC NameN-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=Cc1cc(-c2ccc(-c3ccccc3CN3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)nn4)CC3)cn2)c2ccccc2c1O
InChIInChI=1S/C39H33FN6O3/c40-30-12-9-26(10-13-30)22-42-39(49)36-15-16-37(44-43-36)46-19-17-45(18-20-46)24-28-5-1-2-6-31(28)27-11-14-35(41-23-27)34-21-29(25-47)38(48)33-8-4-3-7-32(33)34/h1-16,21,23,25,48H,17-20,22,24H2,(H,42,49)
InChIKeyXGKSOJIIOBDUTF-UHFFFAOYSA-N
XLogP6.27
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 167167630) is N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is O=Cc1cc(-c2ccc(-c3ccccc3CN3CCN(c4ccc(C(=O)NCc5ccc(F)cc5)nn4)CC3)cn2)c2ccccc2c1O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is XGKSOJIIOBDUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN6O3/c40-30-12-9-26(10-13-30)22-42-39(49)36-15-16-37(44-43-36)46-19-17-45(18-20-46)24-28-5-1-2-6-31(28)27-11-14-35(41-23-27)34-21-29(25-47)38(48)33-8-4-3-7-32(33)34/h1-16,21,23,25,48H,17-20,22,24H2,(H,42,49).
What are the key properties of N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 652.73 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-6-[4-[[2-[6-(3-formyl-4-hydroxynaphthalen-1-yl)-3-pyridinyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 167167630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).