N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide

C22H25FN4O2 — CID 135283618

IUPACN-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide
SMILESC=CCNC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NC3CCCCC3)nn2)c1
InChIInChI=1S/C22H25FN4O2/c1-3-11-24-21(28)15-12-17(14(2)18(23)13-15)19-9-10-20(27-26-19)22(29)25-16-7-5-4-6-8-16/h3,9-10,12-13,16H,1,4-8,11H2,2H3,(H,24,28)(H,25,29)
InChIKeySOVNROCBOMCQQX-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.57
Rot. Bonds6

About N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide

N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide (PubChem CID 135283618) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide
PubChem CID135283618
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide
SMILESC=CCNC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NC3CCCCC3)nn2)c1
InChIInChI=1S/C22H25FN4O2/c1-3-11-24-21(28)15-12-17(14(2)18(23)13-15)19-9-10-20(27-26-19)22(29)25-16-7-5-4-6-8-16/h3,9-10,12-13,16H,1,4-8,11H2,2H3,(H,24,28)(H,25,29)
InChIKeySOVNROCBOMCQQX-UHFFFAOYSA-N
XLogP3.57
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide (CID 135283618) is N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide is C=CCNC(=O)c1cc(F)c(C)c(-c2ccc(C(=O)NC3CCCCC3)nn2)c1.
What is the InChIKey of N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is SOVNROCBOMCQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-3-11-24-21(28)15-12-17(14(2)18(23)13-15)19-9-10-20(27-26-19)22(29)25-16-7-5-4-6-8-16/h3,9-10,12-13,16H,1,4-8,11H2,2H3,(H,24,28)(H,25,29).
What are the key properties of N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide?
N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[3-fluoro-2-methyl-5-(prop-2-enylcarbamoyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 135283618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).