N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C21H18F3N7O2 — CID 87235834

IUPACN-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(Nc1cnccn1)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)15-4-2-1-3-14(15)20(33)31-11-9-30(10-12-31)16-5-6-27-29-18(16)19(32)28-17-13-25-7-8-26-17/h1-8,13H,9-12H2,(H,26,28,32)
InChIKeyBMPNMIZZNZLOMP-UHFFFAOYSA-N
MW457.42 g/mol
LogP2.50
Rot. Bonds4

About N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 87235834) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID87235834
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC NameN-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(Nc1cnccn1)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)15-4-2-1-3-14(15)20(33)31-11-9-30(10-12-31)16-5-6-27-29-18(16)19(32)28-17-13-25-7-8-26-17/h1-8,13H,9-12H2,(H,26,28,32)
InChIKeyBMPNMIZZNZLOMP-UHFFFAOYSA-N
XLogP2.50
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 87235834) is N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(Nc1cnccn1)c1nnccc1N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is BMPNMIZZNZLOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c22-21(23,24)15-4-2-1-3-14(15)20(33)31-11-9-30(10-12-31)16-5-6-27-29-18(16)19(32)28-17-13-25-7-8-26-17/h1-8,13H,9-12H2,(H,26,28,32).
What are the key properties of N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrazin-2-yl-4-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 87235834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).