N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C23H22F3N7O2 — CID 71521153

IUPACN-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)cn1
InChIInChI=1S/C23H22F3N7O2/c1-15-12-28-16(13-27-15)14-29-21(34)19-6-7-20(31-30-19)32-8-10-33(11-9-32)22(35)17-4-2-3-5-18(17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3,(H,29,34)
InChIKeyJSKCBBJNQMKSTI-UHFFFAOYSA-N
MW485.47 g/mol
LogP2.49
Rot. Bonds5

About N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 71521153) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID71521153
Molecular FormulaC23H22F3N7O2
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC NameN-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)cn1
InChIInChI=1S/C23H22F3N7O2/c1-15-12-28-16(13-27-15)14-29-21(34)19-6-7-20(31-30-19)32-8-10-33(11-9-32)22(35)17-4-2-3-5-18(17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3,(H,29,34)
InChIKeyJSKCBBJNQMKSTI-UHFFFAOYSA-N
XLogP2.49
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 71521153) is N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is Cc1cnc(CNC(=O)c2ccc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)nn2)cn1.
What is the InChIKey of N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is JSKCBBJNQMKSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c1-15-12-28-16(13-27-15)14-29-21(34)19-6-7-20(31-30-19)32-8-10-33(11-9-32)22(35)17-4-2-3-5-18(17)23(24,25)26/h2-7,12-13H,8-11,14H2,1H3,(H,29,34).
What are the key properties of N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylpyrazin-2-yl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 71521153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).